iterations/neb0_image02_iter52_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 08:01:58
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.80
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 17 2.77 20 2.77 44 2.77 29 2.77 19 2.77
24 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 22 2.77 39 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 35 2.76 33 2.76 21 2.77 20 2.77 24 2.77
23 2.78 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.75 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 19 2.77 28 2.77 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.997 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 46 2.77 30 2.78 24 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 35 2.77 43 2.77
39 2.78 27 2.79 51 2.81 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 46 2.77 39 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 38 2.77 35 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.81
38 0.578 0.829 0.158- 17 2.77 19 2.77 21 2.77 37 2.77 41 2.77 39 2.77 40 2.77 45 2.77
36 2.77 56 2.81 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.76 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 43 2.77 38 2.77 42 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 49 2.77 37 2.77 44 2.77 33 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78
34 2.78 47 2.78 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 54 2.81 59 2.81
49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.77 43 2.78 52 2.79 50 2.79 51 2.80 53 2.80
60 2.82 62 2.83
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.82
51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 59 2.76 64 2.77 44 2.77 41 2.78 52 2.79 42 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.667 0.234- 66 2.39 61 2.73 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.83
63 0.162 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.396 0.319- 69 0.99 66 1.56
66 0.447 0.554 0.307- 69 0.99 65 1.56 62 2.39 49 2.77
67 0.254 0.494 0.324- 70 0.98 68 1.54
68 0.107 0.623 0.322- 70 0.98 67 1.54 53 2.73
69 0.443 0.467 0.312- 65 0.99 66 0.99
70 0.155 0.521 0.323- 68 0.98 67 0.98
71 0.590 0.404 0.387-
72 0.328 0.535 0.404-
73 0.465 0.410 0.404-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661170100 0.663295900 0.000691540
0.411315750 0.913270710 0.000420270
0.411445740 0.663407560 0.000715700
0.161207540 0.913368510 0.000659320
0.911361240 0.413135080 0.000779600
0.911637070 0.163045290 0.001000210
0.661485470 0.413197740 0.000751130
0.161556080 0.163416100 0.000846750
0.911194100 0.913271110 0.000759780
0.910982440 0.663265550 0.000577710
0.661292780 0.913096360 0.000641720
0.161176800 0.663386510 0.000538160
0.661527930 0.162850680 0.000857960
0.411559650 0.412987840 0.000585450
0.411259870 0.163057800 0.000945370
0.161381030 0.412938000 0.000829420
0.744763560 0.746171800 0.079700710
0.745005050 0.496164260 0.079717440
0.495074160 0.746395740 0.079680400
0.994995080 0.496095460 0.079674370
0.495062440 0.996116030 0.079779610
0.245661630 0.246703210 0.080419640
0.245162630 0.996632830 0.079543440
0.995763900 0.246377070 0.079981670
0.495404240 0.495821590 0.079472450
0.244891190 0.746327380 0.079289710
0.245283880 0.495954870 0.079388070
0.994720350 0.746100070 0.079412150
0.745105430 0.246071400 0.079742180
0.744595740 0.996344750 0.079896320
0.494908080 0.246278400 0.079898010
0.994823430 0.996528840 0.079838600
0.328997770 0.329785490 0.158043840
0.078129710 0.579268890 0.156651530
0.079024040 0.329267350 0.157976400
0.828247500 0.578795880 0.157311860
0.578118640 0.079268820 0.157803700
0.578441440 0.829298000 0.157543880
0.328445880 0.079365520 0.157703330
0.828110980 0.830079790 0.157238210
0.579433490 0.578803480 0.157095580
0.579941300 0.328248000 0.157064690
0.328792090 0.580116760 0.156204920
0.830175470 0.327989690 0.157243970
0.327222430 0.831492720 0.156697730
0.078669500 0.079828020 0.157741210
0.077501140 0.831083870 0.156825880
0.828713620 0.079444360 0.157697180
0.411031310 0.412544290 0.234362560
0.411955170 0.160539220 0.237228920
0.158366140 0.413816610 0.236707170
0.662701530 0.161210020 0.236788920
0.160395280 0.666148840 0.233921740
0.911435340 0.912902090 0.237025850
0.909380800 0.664101380 0.235606560
0.661613270 0.912367700 0.237026620
0.161823240 0.162022050 0.237264860
0.911527640 0.412348890 0.237038080
0.912466420 0.161887900 0.237152960
0.665482380 0.411799690 0.235348420
0.411845150 0.913555590 0.236996280
0.412573170 0.667471190 0.234361850
0.161528260 0.913797550 0.236895960
0.662373500 0.662711910 0.237036650
0.540850750 0.396357590 0.318591490
0.447169890 0.553521920 0.306970150
0.253790820 0.493952250 0.324058740
0.106711810 0.623050590 0.322249380
0.443185380 0.467061660 0.311996000
0.154861060 0.521296800 0.322589970
0.589650350 0.404325050 0.386695080
0.327719060 0.534523050 0.403682740
0.464987030 0.409794530 0.404305700
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66117010 0.66329590 0.00069154
0.41131575 0.91327071 0.00042027
0.41144574 0.66340756 0.00071570
0.16120754 0.91336851 0.00065932
0.91136124 0.41313508 0.00077960
0.91163707 0.16304529 0.00100021
0.66148547 0.41319774 0.00075113
0.16155608 0.16341610 0.00084675
0.91119410 0.91327111 0.00075978
0.91098244 0.66326555 0.00057771
0.66129278 0.91309636 0.00064172
0.16117680 0.66338651 0.00053816
0.66152793 0.16285068 0.00085796
0.41155965 0.41298784 0.00058545
0.41125987 0.16305780 0.00094537
0.16138103 0.41293800 0.00082942
0.74476356 0.74617180 0.07970071
0.74500505 0.49616426 0.07971744
0.49507416 0.74639574 0.07968040
0.99499508 0.49609546 0.07967437
0.49506244 0.99611603 0.07977961
0.24566163 0.24670321 0.08041964
0.24516263 0.99663283 0.07954344
0.99576390 0.24637707 0.07998167
0.49540424 0.49582159 0.07947245
0.24489119 0.74632738 0.07928971
0.24528388 0.49595487 0.07938807
0.99472035 0.74610007 0.07941215
0.74510543 0.24607140 0.07974218
0.74459574 0.99634475 0.07989632
0.49490808 0.24627840 0.07989801
0.99482343 0.99652884 0.07983860
0.32899777 0.32978549 0.15804384
0.07812971 0.57926889 0.15665153
0.07902404 0.32926735 0.15797640
0.82824750 0.57879588 0.15731186
0.57811864 0.07926882 0.15780370
0.57844144 0.82929800 0.15754388
0.32844588 0.07936552 0.15770333
0.82811098 0.83007979 0.15723821
0.57943349 0.57880348 0.15709558
0.57994130 0.32824800 0.15706469
0.32879209 0.58011676 0.15620492
0.83017547 0.32798969 0.15724397
0.32722243 0.83149272 0.15669773
0.07866950 0.07982802 0.15774121
0.07750114 0.83108387 0.15682588
0.82871362 0.07944436 0.15769718
0.41103131 0.41254429 0.23436256
0.41195517 0.16053922 0.23722892
0.15836614 0.41381661 0.23670717
0.66270153 0.16121002 0.23678892
0.16039528 0.66614884 0.23392174
0.91143534 0.91290209 0.23702585
0.90938080 0.66410138 0.23560656
0.66161327 0.91236770 0.23702662
0.16182324 0.16202205 0.23726486
0.91152764 0.41234889 0.23703808
0.91246642 0.16188790 0.23715296
0.66548238 0.41179969 0.23534842
0.41184515 0.91355559 0.23699628
0.41257317 0.66747119 0.23436185
0.16152826 0.91379755 0.23689596
0.66237350 0.66271191 0.23703665
0.54085075 0.39635759 0.31859149
0.44716989 0.55352192 0.30697015
0.25379082 0.49395225 0.32405874
0.10671181 0.62305059 0.32224938
0.44318538 0.46706166 0.31199600
0.15486106 0.52129680 0.32258997
0.58965035 0.40432505 0.38669508
0.32771906 0.53452305 0.40368274
0.46498703 0.40979453 0.40430570
position of ions in cartesian coordinates (Angst):
11.00727355 6.36865983 0.02009090
9.62288625 8.76880211 0.01220986
8.23922371 6.36973194 0.02079281
6.85050387 8.76974114 0.01915484
12.39436367 3.96673157 0.02264926
11.01106168 1.56548531 0.02905851
9.62436353 3.96733321 0.02182214
2.69704487 1.56904566 0.02460013
15.16498938 8.76880595 0.02207344
13.77674956 6.36836843 0.01678387
12.39338990 8.76712808 0.01864351
5.46440049 6.36952983 0.01563485
8.23704803 1.56361676 0.02492581
6.85229757 3.96531784 0.01700873
5.46349941 1.56560543 0.02746528
4.07831613 3.96483930 0.02409665
12.39348418 7.16439582 2.31549782
11.01025741 4.76393928 2.31598387
9.62644435 7.16654599 2.31490777
13.78149030 4.76327870 2.31473258
11.01062620 9.56424448 2.31779006
4.09121251 2.36872989 2.33638447
8.24287704 9.56920655 2.31092875
12.40571287 2.36559845 2.32366039
8.24105880 4.76064912 2.30886632
6.85231202 7.16588962 2.30355728
5.46873839 4.76192882 2.30641487
15.16433230 7.16370710 2.30711446
9.62499320 2.36266354 2.31670262
13.77844466 9.56644054 2.32118076
6.85222788 2.36465106 2.32122986
16.55371435 9.56820809 2.31950386
5.47571431 3.16644744 4.59155467
4.07736400 5.56187143 4.55110470
2.70140846 3.16147250 4.58959537
12.39122227 5.55732980 4.57028888
6.84896582 0.76110247 4.58457802
11.01029347 7.96253507 4.57702962
4.08140513 0.76203094 4.58166203
13.78268833 7.97004145 4.56814917
9.63268854 5.55740277 4.56400543
8.24937695 3.15168517 4.56310800
6.86113268 5.57001228 4.53812961
11.02226606 3.14920500 4.56831651
8.23721993 7.98360775 4.55244693
1.31472341 0.76647165 4.58276254
5.46631870 7.97968216 4.55616999
9.62826022 0.76278793 4.58148336
6.84398112 3.96105908 6.80879752
5.45724651 1.54142319 6.89207219
4.04976088 3.97327531 6.87691410
8.24096470 1.54786390 6.87928913
5.47104869 6.39605244 6.79599064
15.16561834 8.76526279 6.88617252
13.76362572 6.37639368 6.84493872
12.39290385 8.76013183 6.88619489
2.69227900 1.55566064 6.89311634
12.39185033 3.95918294 6.88652783
11.01384067 1.55437259 6.88986537
9.66092685 3.95390978 6.83743913
9.63033487 8.77153740 6.88531344
8.27424994 6.40874903 6.80877689
6.85643802 8.77386058 6.88239890
11.01737821 6.36305263 6.88648628
8.19354603 3.80564189 9.25585105
8.02614828 5.31466095 8.91822310
5.55195256 4.74270059 9.41468785
4.63695250 5.98224302 9.36212158
7.50268434 4.48450960 9.06423616
4.60671140 5.00525028 9.37201654
8.77874949 3.88214175 11.23442457
6.59648968 5.13224261 11.72795706
7.42693960 3.93465716 11.74605555
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4638 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224176E+04 (-0.2538527E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.770832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741899
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403278.33585857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68331613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00220415
eigenvalues EBANDS = 2467.08078954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.17566369 eV
energy without entropy = 4224.17786784 energy(sigma->0) = 4224.17639841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328776E+04 (-0.3926518E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.770832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741899
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403278.33585857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68331613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00435444
eigenvalues EBANDS = -1861.70127961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.59984686 eV
energy without entropy = -104.60420130 energy(sigma->0) = -104.60129834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3223817E+03 (-0.3011210E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.770832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741899
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403278.33585857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68331613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122016
eigenvalues EBANDS = -2184.08983810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98153963 eV
energy without entropy = -426.99275979 energy(sigma->0) = -426.98527968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8485904E+01 (-0.8386752E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.770832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741899
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403278.33585857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68331613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01342637
eigenvalues EBANDS = -2192.57794800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46744332 eV
energy without entropy = -435.48086969 energy(sigma->0) = -435.47191878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2957753E+00 (-0.2950461E+00)
number of electron 674.0000009 magnetization 69.8763986
augmentation part 188.3501711 magnetization 53.5957004
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.770832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99660E+01 rms(broyden)= 0.99656E+01
rms(prec ) = 0.10041E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741899
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403278.33585857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68331613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01342675
eigenvalues EBANDS = -2192.87372369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76321863 eV
energy without entropy = -435.77664538 energy(sigma->0) = -435.76769421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4680279E+02 (-0.1107391E+02)
number of electron 674.0000009 magnetization 67.1581158
augmentation part 199.3477993 magnetization 50.4209360
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.815005 electrons x Angstroem
Tr[quadrupol] -14383.198871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019432 eV
added-field ion interaction 6.832955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72872E+01 rms(broyden)= 0.72866E+01
rms(prec ) = 0.78102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46579397
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402436.47074569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00115959
PAW double counting = 52086.93484185 -50378.89508011
entropy T*S EENTRO = 0.01390305
eigenvalues EBANDS = -2909.25057997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96042926 eV
energy without entropy = -388.97433231 energy(sigma->0) = -388.96506361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.4094790E+03 (-0.4332452E+02)
number of electron 674.0000008 magnetization 65.6318718
augmentation part 181.7494598 magnetization 46.5532147
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.420228 electrons x Angstroem
Tr[quadrupol] -14391.065962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.205865 eV
added-field ion interaction -322.003403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14821E+02 rms(broyden)= 0.14820E+02
rms(prec ) = 0.19945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
1.0599 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.44300207
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403250.63297540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24097809
PAW double counting = 56002.80748505 -54327.63490963
entropy T*S EENTRO = -0.00715787
eigenvalues EBANDS = -2133.89617565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798.43947529 eV
energy without entropy = -798.43231742 energy(sigma->0) = -798.43708933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10028
total energy-change (2. order) : 0.3001936E+03 (-0.1146766E+02)
number of electron 674.0000009 magnetization 62.8095058
augmentation part 195.8510400 magnetization 50.6067671
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.356006 electrons x Angstroem
Tr[quadrupol] -14399.112379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162387 eV
added-field ion interaction 104.105503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91395E+01 rms(broyden)= 0.91392E+01
rms(prec ) = 0.10292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
1.3952 0.3236 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.59538671
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402992.25177718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90394339
PAW double counting = 57953.04102526 -56302.34678288
entropy T*S EENTRO = -0.01328522
eigenvalues EBANDS = -2494.41462977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.24584164 eV
energy without entropy = -498.23255641 energy(sigma->0) = -498.24141323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.7924687E+02 (-0.6642901E+01)
number of electron 674.0000009 magnetization 60.1652755
augmentation part 200.2307834 magnetization 50.0683922
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.339384 electrons x Angstroem
Tr[quadrupol] -14376.302384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003370 eV
added-field ion interaction -11.958694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57783E+01 rms(broyden)= 0.57780E+01
rms(prec ) = 0.77286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.7002 0.6481 0.3782 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69020721
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402366.37248975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.78043662
PAW double counting = 60725.86345279 -59105.06321208
entropy T*S EENTRO = -0.02172880
eigenvalues EBANDS = -2900.11591207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.99896803 eV
energy without entropy = -418.97723923 energy(sigma->0) = -418.99172509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.3244696E+02 (-0.4065741E+01)
number of electron 674.0000009 magnetization 58.4003817
augmentation part 200.0903388 magnetization 43.5577299
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.247588 electrons x Angstroem
Tr[quadrupol] -14404.282218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147785 eV
added-field ion interaction -59.079240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40636E+01 rms(broyden)= 0.40632E+01
rms(prec ) = 0.58134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.8285 0.5841 0.5841 0.3572 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.42524580
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403005.16990399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00990621
PAW double counting = 61225.71762411 -59598.07693292
entropy T*S EENTRO = -0.00349813
eigenvalues EBANDS = -2192.69472513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.55200600 eV
energy without entropy = -386.54850787 energy(sigma->0) = -386.55083996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.7508249E+00 (-0.2333983E+01)
number of electron 674.0000010 magnetization 56.7572660
augmentation part 199.5192004 magnetization 40.6375245
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.631603 electrons x Angstroem
Tr[quadrupol] -14415.145287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011670 eV
added-field ion interaction -26.024375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45024E+01 rms(broyden)= 0.45022E+01
rms(prec ) = 0.56940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.1037 0.6996 0.4361 0.4361 0.1260 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.61622569
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403219.30170547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.68699244
PAW double counting = 61703.94811413 -60077.91422219
entropy T*S EENTRO = -0.01001674
eigenvalues EBANDS = -2010.06684704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.80118112 eV
energy without entropy = -385.79116438 energy(sigma->0) = -385.79784221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.1048341E+02 (-0.7561195E+00)
number of electron 674.0000010 magnetization 55.7454134
augmentation part 200.5406382 magnetization 39.4523204
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.078486 electrons x Angstroem
Tr[quadrupol] -14407.662259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 3.468084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29751E+01 rms(broyden)= 0.29744E+01
rms(prec ) = 0.37988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.0670 0.5667 0.5667 0.4438 0.4438 0.1255 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12017442
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -403034.72390810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21926424
PAW double counting = 62389.28484202 -60771.78293890
entropy T*S EENTRO = 0.00401195
eigenvalues EBANDS = -2203.67949455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.31777087 eV
energy without entropy = -375.32178282 energy(sigma->0) = -375.31910818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.8770728E+00 (-0.3337181E+00)
number of electron 674.0000010 magnetization 55.0710996
augmentation part 200.9310626 magnetization 39.2704807
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305998 electrons x Angstroem
Tr[quadrupol] -14402.327066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002739 eV
added-field ion interaction 11.695249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23502E+01 rms(broyden)= 0.23501E+01
rms(prec ) = 0.30082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.0772 0.5373 0.5373 0.5888 0.1256 0.3789 0.3789 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34478022
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402913.96655207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43578763
PAW double counting = 62273.47944055 -60655.54659608
entropy T*S EENTRO = -0.00150359
eigenvalues EBANDS = -2330.42633278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44069807 eV
energy without entropy = -374.43919448 energy(sigma->0) = -374.44019688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.1308139E+01 (-0.1371649E+00)
number of electron 674.0000010 magnetization 53.5799088
augmentation part 201.0091202 magnetization 37.8734305
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.356317 electrons x Angstroem
Tr[quadrupol] -14399.233307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003714 eV
added-field ion interaction 15.744675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15516E+01 rms(broyden)= 0.15516E+01
rms(prec ) = 0.18495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
2.1134 0.7504 0.7504 0.5784 0.4347 0.4347 0.1256 0.2597 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39323140
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402850.53961053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92891784
PAW double counting = 62273.27216871 -60655.38223785
entropy T*S EENTRO = -0.01204068
eigenvalues EBANDS = -2395.03326615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.13255922 eV
energy without entropy = -373.12051854 energy(sigma->0) = -373.12854566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.3681290E+01 (-0.1344978E+00)
number of electron 674.0000009 magnetization 51.6116450
augmentation part 201.1333729 magnetization 36.0245201
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.466096 electrons x Angstroem
Tr[quadrupol] -14393.337762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006355 eV
added-field ion interaction 15.032904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12563E+01 rms(broyden)= 0.12562E+01
rms(prec ) = 0.13672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.0875 0.9272 0.9272 0.5292 0.5292 0.3770 0.3770 0.1256 0.2291 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67881980
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402745.05036813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37932983
PAW double counting = 62355.26322734 -60738.13274407
entropy T*S EENTRO = -0.00633102
eigenvalues EBANDS = -2499.18606133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.81384952 eV
energy without entropy = -376.80751849 energy(sigma->0) = -376.81173918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.5576632E+01 (-0.1237427E+00)
number of electron 674.0000009 magnetization 48.7242301
augmentation part 201.0399741 magnetization 33.4148600
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.564053 electrons x Angstroem
Tr[quadrupol] -14391.233022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009308 eV
added-field ion interaction 16.509405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13603E+01 rms(broyden)= 0.13602E+01
rms(prec ) = 0.16386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
1.9318 1.1647 1.1647 0.6426 0.6426 0.3902 0.3902 0.1256 0.3318 0.2694
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.15236777
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402714.73104525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06708967
PAW double counting = 62341.89624947 -60723.43608576
entropy T*S EENTRO = -0.00932180
eigenvalues EBANDS = -2534.57001348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39048132 eV
energy without entropy = -382.38115953 energy(sigma->0) = -382.38737406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.5591568E+01 (-0.2219319E+00)
number of electron 674.0000009 magnetization 46.4385276
augmentation part 200.5722560 magnetization 31.7430212
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.609556 electrons x Angstroem
Tr[quadrupol] -14392.453808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010870 eV
added-field ion interaction 34.209361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10348E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.11677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.8119 1.8119 0.9644 0.6744 0.6744 0.5880 0.3725 0.3725 0.1256 0.2671
0.2287 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.85076175
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402752.48594149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.52212213
PAW double counting = 62251.84050516 -60630.29097118
entropy T*S EENTRO = -0.00278342
eigenvalues EBANDS = -2519.65602039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.98204940 eV
energy without entropy = -387.97926598 energy(sigma->0) = -387.98112159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.3221061E+01 (-0.9405428E-01)
number of electron 674.0000009 magnetization 44.5417966
augmentation part 200.4124145 magnetization 30.2183127
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.674877 electrons x Angstroem
Tr[quadrupol] -14392.872553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013324 eV
added-field ion interaction 41.902408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67594E+00 rms(broyden)= 0.67592E+00
rms(prec ) = 0.71797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
1.9407 1.9407 0.9315 0.6616 0.6616 0.6787 0.3984 0.3984 0.3587 0.1256
0.2461 0.2461 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.54135479
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402765.23656803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12542838
PAW double counting = 62227.14769470 -60604.65551084
entropy T*S EENTRO = -0.01132383
eigenvalues EBANDS = -2516.35446316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.20310994 eV
energy without entropy = -391.19178611 energy(sigma->0) = -391.19933533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.2841038E+01 (-0.4160625E-01)
number of electron 674.0000009 magnetization 41.7580876
augmentation part 200.4375972 magnetization 28.0263642
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.712577 electrons x Angstroem
Tr[quadrupol] -14392.324994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014855 eV
added-field ion interaction 46.369242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64796E+00 rms(broyden)= 0.64795E+00
rms(prec ) = 0.71806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.1167 2.1167 0.6951 0.6951 0.7678 0.7678 0.7263 0.4052 0.4052 0.1256
0.3148 0.2574 0.2282 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.00665839
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402750.96938464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.87761950
PAW double counting = 62233.42633543 -60611.29708148
entropy T*S EENTRO = -0.01486342
eigenvalues EBANDS = -2535.31371007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.04414823 eV
energy without entropy = -394.02928481 energy(sigma->0) = -394.03919376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.3194967E+01 (-0.8806573E-01)
number of electron 674.0000009 magnetization 38.3840238
augmentation part 200.4613518 magnetization 25.7029808
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.712420 electrons x Angstroem
Tr[quadrupol] -14392.018631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014848 eV
added-field ion interaction 48.484554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69302E+00 rms(broyden)= 0.69301E+00
rms(prec ) = 0.78859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.2922 2.2922 1.0007 1.0007 0.6864 0.6864 0.6427 0.3945 0.3945 0.3763
0.1256 0.2791 0.2515 0.2247 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.12197655
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402742.56843787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65451817
PAW double counting = 62199.53226657 -60577.54408562
entropy T*S EENTRO = -0.01675839
eigenvalues EBANDS = -2546.65887254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.23911507 eV
energy without entropy = -397.22235668 energy(sigma->0) = -397.23352894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) :-0.2869762E+01 (-0.1097985E+00)
number of electron 674.0000009 magnetization 35.0126371
augmentation part 200.4377074 magnetization 23.5946254
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.694462 electrons x Angstroem
Tr[quadrupol] -14392.159949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014109 eV
added-field ion interaction 43.118421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64066E+00 rms(broyden)= 0.64065E+00
rms(prec ) = 0.71524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7489
2.4827 2.4827 1.2016 1.2016 0.6676 0.6676 0.5866 0.5866 0.3869 0.3869
0.1256 0.3269 0.2531 0.2335 0.1852 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.75658317
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402750.71482485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.68287876
PAW double counting = 62133.10446225 -60510.91138561
entropy T*S EENTRO = -0.01889718
eigenvalues EBANDS = -2534.24797177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.10887718 eV
energy without entropy = -400.08998000 energy(sigma->0) = -400.10257812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11884
total energy-change (2. order) :-0.2839191E+01 (-0.9607759E-01)
number of electron 674.0000009 magnetization 29.6794372
augmentation part 200.3303432 magnetization 19.4121021
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.609488 electrons x Angstroem
Tr[quadrupol] -14392.582357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010867 eV
added-field ion interaction 26.931632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54189E+00 rms(broyden)= 0.54188E+00
rms(prec ) = 0.60054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
3.9238 2.3177 1.3934 1.3934 0.6713 0.6713 0.6790 0.6790 0.3937 0.3937
0.4350 0.1256 0.2972 0.2569 0.2306 0.1854 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.57303586
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402773.89964508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57862249
PAW double counting = 62056.41370118 -60433.79757454
entropy T*S EENTRO = -0.01362957
eigenvalues EBANDS = -2496.04285632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94806793 eV
energy without entropy = -402.93443837 energy(sigma->0) = -402.94352475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.4104403E+01 (-0.1860022E+00)
number of electron 674.0000009 magnetization 26.2122994
augmentation part 200.1144727 magnetization 18.1508546
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.355977 electrons x Angstroem
Tr[quadrupol] -14394.585293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003707 eV
added-field ion interaction 15.729643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68494E+00 rms(broyden)= 0.68493E+00
rms(prec ) = 0.80922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
4.7104 2.4354 1.4519 1.4519 0.6787 0.6787 0.6787 0.6787 0.5287 0.3923
0.3923 0.1256 0.3017 0.2636 0.2350 0.2282 0.1852 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.37820702
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402819.71912244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57973787
PAW double counting = 61945.61611268 -60322.52831458
entropy T*S EENTRO = -0.02494481
eigenvalues EBANDS = -2440.59442479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.05247101 eV
energy without entropy = -407.02752620 energy(sigma->0) = -407.04415607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) :-0.1722751E+01 (-0.7229491E-01)
number of electron 674.0000009 magnetization 25.5127654
augmentation part 199.9877238 magnetization 19.1378724
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.130559 electrons x Angstroem
Tr[quadrupol] -14396.523722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 4.989956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71687E+00 rms(broyden)= 0.71686E+00
rms(prec ) = 0.86379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8220
4.6704 2.4007 1.4415 1.4415 0.6774 0.6774 0.6828 0.6828 0.5264 0.3924
0.3924 0.1256 0.3039 0.2635 0.2405 0.2292 0.1853 0.1956 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64172804
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402858.51837845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34385560
PAW double counting = 61856.09476975 -60232.61936324
entropy T*S EENTRO = -0.02232335
eigenvalues EBANDS = -2391.93578856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77522217 eV
energy without entropy = -408.75289882 energy(sigma->0) = -408.76778105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.3266136E-01 (-0.5319027E-02)
number of electron 674.0000009 magnetization 25.5419796
augmentation part 199.9680902 magnetization 19.4778574
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.076379 electrons x Angstroem
Tr[quadrupol] -14397.092502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 2.691315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69184E+00 rms(broyden)= 0.69184E+00
rms(prec ) = 0.83301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
4.6560 2.3846 1.4335 1.4335 0.6778 0.6778 0.6878 0.6878 0.3987 0.5400
0.3922 0.3922 0.3052 0.1256 0.2677 0.2447 0.2297 0.1852 0.1963 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34341479
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402868.21847148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36944162
PAW double counting = 61835.03823187 -60211.47204312
entropy T*S EENTRO = -0.02141410
eigenvalues EBANDS = -2380.08732115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80788352 eV
energy without entropy = -408.78646942 energy(sigma->0) = -408.80074549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) : 0.5511016E-01 (-0.1209783E-02)
number of electron 674.0000009 magnetization 25.5565882
augmentation part 199.9664110 magnetization 19.4836370
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.078257 electrons x Angstroem
Tr[quadrupol] -14397.065027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 2.757485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69175E+00 rms(broyden)= 0.69175E+00
rms(prec ) = 0.83370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
4.6810 2.3910 1.4290 1.4290 0.6775 0.6775 0.4925 0.6927 0.6927 0.5397
0.3922 0.3922 0.1256 0.3057 0.2671 0.2442 0.2298 0.1853 0.1962 0.1154
0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40957715
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402867.81464723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42430419
PAW double counting = 61835.75141171 -60212.18802874
entropy T*S EENTRO = -0.02144679
eigenvalues EBANDS = -2380.55422172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75277337 eV
energy without entropy = -408.73132658 energy(sigma->0) = -408.74562444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) : 0.2448877E-01 (-0.2089071E-03)
number of electron 674.0000009 magnetization 25.4709646
augmentation part 199.9679161 magnetization 19.3920761
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080129 electrons x Angstroem
Tr[quadrupol] -14397.041508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 2.823446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69251E+00 rms(broyden)= 0.69251E+00
rms(prec ) = 0.83460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7620
4.7184 2.3789 1.4282 1.4282 0.6774 0.6774 0.6913 0.6913 0.4176 0.4176
0.5486 0.3920 0.3920 0.1256 0.3067 0.2683 0.2456 0.2301 0.1853 0.1963
0.1740 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47552930
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402867.18258207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44415508
PAW double counting = 61835.14138381 -60211.57530309
entropy T*S EENTRO = -0.02146052
eigenvalues EBANDS = -2381.25028516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72828460 eV
energy without entropy = -408.70682408 energy(sigma->0) = -408.72113109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.7379954E-02 (-0.3174842E-03)
number of electron 674.0000009 magnetization 24.2689567
augmentation part 199.9558319 magnetization 18.1879655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063925 electrons x Angstroem
Tr[quadrupol] -14397.171098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.252482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69184E+00 rms(broyden)= 0.69184E+00
rms(prec ) = 0.83786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
4.7720 2.3613 1.4221 1.4221 0.8018 0.8018 0.6770 0.6770 0.6914 0.6914
0.5477 0.3922 0.3922 0.1256 0.3063 0.2480 0.2480 0.2640 0.2415 0.2289
0.1944 0.1854 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90463360
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402872.01310002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48110266
PAW double counting = 61843.74320393 -60220.21380430
entropy T*S EENTRO = -0.02102647
eigenvalues EBANDS = -2375.84219209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72090464 eV
energy without entropy = -408.69987817 energy(sigma->0) = -408.71389582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15744
total energy-change (2. order) :-0.9744565E-01 (-0.6342062E-02)
number of electron 674.0000009 magnetization 23.4434842
augmentation part 199.8863253 magnetization 17.7297278
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.035065 electrons x Angstroem
Tr[quadrupol] -14398.482078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -2.700252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65918E+00 rms(broyden)= 0.65918E+00
rms(prec ) = 0.79422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
4.7782 2.3590 1.4218 1.4218 0.8937 0.8937 0.6769 0.6769 0.6926 0.6926
0.5461 0.3922 0.3922 0.2501 0.2501 0.3066 0.1256 0.2665 0.2443 0.2299
0.1853 0.1963 0.1730 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95198282
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402907.78053980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47116616
PAW double counting = 61862.11070620 -60238.75357265
entropy T*S EENTRO = -0.01943447
eigenvalues EBANDS = -2335.03893661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81835030 eV
energy without entropy = -408.79891582 energy(sigma->0) = -408.81187214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14275
total energy-change (2. order) :-0.7233714E-01 (-0.2322522E-02)
number of electron 674.0000009 magnetization 22.1374481
augmentation part 199.8535776 magnetization 16.7098146
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.088918 electrons x Angstroem
Tr[quadrupol] -14399.076735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -8.704431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65615E+00 rms(broyden)= 0.65615E+00
rms(prec ) = 0.78815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
4.7968 2.3587 1.4235 1.4235 1.1841 1.1841 0.6769 0.6769 0.6965 0.6965
0.5416 0.3786 0.3786 0.3920 0.3920 0.1256 0.3075 0.2698 0.2184 0.2184
0.2459 0.2302 0.1952 0.1854 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.94760893
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402928.87087262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42863945
PAW double counting = 61869.93246306 -60246.71379427
entropy T*S EENTRO = -0.01582728
eigenvalues EBANDS = -2307.83918275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89068743 eV
energy without entropy = -408.87486016 energy(sigma->0) = -408.88541167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14753
total energy-change (2. order) :-0.2110444E+00 (-0.2952095E-02)
number of electron 674.0000009 magnetization 22.1442260
augmentation part 199.3476321 magnetization 16.5913769
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.229662 electrons x Angstroem
Tr[quadrupol] -14400.058955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -14.944721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94816E+00 rms(broyden)= 0.94709E+00
rms(prec ) = 0.11651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
4.7812 2.3695 1.4197 1.4197 1.2258 1.2258 0.6766 0.6766 0.6973 0.6973
0.5418 0.3869 0.3869 0.3920 0.3920 0.1256 0.3066 0.2703 0.2200 0.2200
0.2448 0.2303 0.1951 0.1854 0.1874 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70600673
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402955.38481655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43791791
PAW double counting = 61869.44967868 -60246.40823380
entropy T*S EENTRO = -0.01626443
eigenvalues EBANDS = -2275.12629841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10173181 eV
energy without entropy = -409.08546738 energy(sigma->0) = -409.09631034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13003
total energy-change (2. order) : 0.1103142E+01 (-0.2364068E-02)
number of electron 674.0000009 magnetization 21.5303691
augmentation part 199.6024269 magnetization 15.9378290
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.172476 electrons x Angstroem
Tr[quadrupol] -14399.544243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction -15.854864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79750E+00 rms(broyden)= 0.79743E+00
rms(prec ) = 0.97272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
5.0159 2.2680 1.5407 1.5407 1.4290 1.4290 0.6763 0.6763 0.7183 0.7183
0.4628 0.4628 0.5247 0.3924 0.3924 0.3140 0.1256 0.2339 0.2339 0.2687
0.2487 0.2312 0.2044 0.2044 0.1853 0.1964 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.79653625
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402945.91551365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42407708
PAW double counting = 61855.76554618 -60232.66697063
entropy T*S EENTRO = -0.02225253
eigenvalues EBANDS = -2283.62029027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99858951 eV
energy without entropy = -407.97633699 energy(sigma->0) = -407.99117200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14042
total energy-change (2. order) :-0.7389703E+00 (-0.5557043E-02)
number of electron 674.0000009 magnetization 21.0370494
augmentation part 199.4324386 magnetization 15.4870494
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.212410 electrons x Angstroem
Tr[quadrupol] -14399.898247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction -22.694578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92818E+00 rms(broyden)= 0.92807E+00
rms(prec ) = 0.11484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
5.2525 2.2031 1.4228 1.4228 1.4108 1.4108 1.3277 0.7494 0.7494 0.6722
0.6722 0.5415 0.5415 0.5046 0.3922 0.3922 0.3314 0.2871 0.2871 0.1256
0.2497 0.2497 0.2281 0.1853 0.1957 0.2016 0.2016 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.95637300
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402962.34787502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98945672
PAW double counting = 61881.69892672 -60258.83135130
entropy T*S EENTRO = -0.00882339
eigenvalues EBANDS = -2260.43454464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73755985 eV
energy without entropy = -408.72873646 energy(sigma->0) = -408.73461872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14956
total energy-change (2. order) : 0.3766797E+00 (-0.8685530E-02)
number of electron 674.0000009 magnetization 21.2282578
augmentation part 199.4159834 magnetization 15.8704669
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.259568 electrons x Angstroem
Tr[quadrupol] -14400.287261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001971 eV
added-field ion interaction -18.439631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99425E+00 rms(broyden)= 0.99424E+00
rms(prec ) = 0.12227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
5.3418 2.1823 2.1852 1.4263 1.4263 1.3950 1.3950 0.7546 0.7546 0.6709
0.6709 0.5639 0.5639 0.5054 0.3921 0.3921 0.3280 0.2969 0.2969 0.1256
0.2524 0.2524 0.2302 0.1853 0.1974 0.2029 0.2029 0.1453 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21066927
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402961.48055569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32823825
PAW double counting = 61871.54098573 -60248.70242418
entropy T*S EENTRO = -0.00353285
eigenvalues EBANDS = -2265.49453877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36088019 eV
energy without entropy = -408.35734733 energy(sigma->0) = -408.35970257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14374
total energy-change (2. order) : 0.2871975E+00 (-0.7046576E-02)
number of electron 674.0000009 magnetization 16.7834755
augmentation part 199.4447902 magnetization 13.1132655
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.243493 electrons x Angstroem
Tr[quadrupol] -14400.375743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001734 eV
added-field ion interaction -12.938757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94887E+00 rms(broyden)= 0.94691E+00
rms(prec ) = 0.11666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
6.7131 2.1789 1.9398 1.9398 1.5131 1.5131 1.2487 0.7390 0.7390 0.6877
0.6877 0.6800 0.6800 0.5609 0.3893 0.3893 0.3635 0.3635 0.2956 0.1256
0.2608 0.2319 0.2286 0.2286 0.1927 0.1927 0.1937 0.1858 0.1822 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.71177988
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402954.64430128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.59912058
PAW double counting = 61870.97112218 -60248.08432536
entropy T*S EENTRO = -0.00669131
eigenvalues EBANDS = -2277.86066539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.07368264 eV
energy without entropy = -408.06699133 energy(sigma->0) = -408.07145221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16586
total energy-change (2. order) :-0.1097502E+01 (-0.3152309E-01)
number of electron 674.0000009 magnetization 13.6370934
augmentation part 199.8097587 magnetization 10.5968294
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.299004 electrons x Angstroem
Tr[quadrupol] -14401.570943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002615 eV
added-field ion interaction -23.917534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75529E+00 rms(broyden)= 0.75441E+00
rms(prec ) = 0.90762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
7.5709 2.1930 1.9013 1.9013 1.6018 1.6018 1.4747 0.7770 0.7770 0.6797
0.6797 0.6812 0.6812 0.5195 0.4230 0.4230 0.3919 0.3919 0.3150 0.1256
0.2507 0.2507 0.2540 0.2540 0.2314 0.1853 0.1968 0.2037 0.2037 0.1569
0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73212164
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402978.31357690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85295466
PAW double counting = 61849.92173617 -60227.61552363
entropy T*S EENTRO = 0.00147055
eigenvalues EBANDS = -2242.99064548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17118495 eV
energy without entropy = -409.17265550 energy(sigma->0) = -409.17167513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17250
total energy-change (2. order) :-0.5540373E+00 (-0.5002475E-01)
number of electron 674.0000009 magnetization 9.7996494
augmentation part 199.7907979 magnetization 7.7166833
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.270535 electrons x Angstroem
Tr[quadrupol] -14402.625525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002141 eV
added-field ion interaction -25.676111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62577E+00 rms(broyden)= 0.62575E+00
rms(prec ) = 0.65313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
8.9455 2.1191 1.6812 1.7922 1.7922 1.7424 1.7424 0.8487 0.8487 0.6795
0.6795 0.7012 0.7012 0.5235 0.4718 0.4718 0.3919 0.3919 0.3487 0.3487
0.1256 0.2821 0.2602 0.2447 0.2447 0.2321 0.2031 0.2031 0.1853 0.1962
0.1667 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.97401873
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402986.27082858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27361001
PAW double counting = 61820.08794373 -60197.74071042
entropy T*S EENTRO = 0.01212693
eigenvalues EBANDS = -2233.30166064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72522221 eV
energy without entropy = -409.73734914 energy(sigma->0) = -409.72926452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17229
total energy-change (2. order) :-0.1257131E+01 (-0.5417802E-01)
number of electron 674.0000009 magnetization 5.0374012
augmentation part 199.4590727 magnetization 4.6112408
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.410290 electrons x Angstroem
Tr[quadrupol] -14404.517287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004925 eV
added-field ion interaction -24.250327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62689E+00 rms(broyden)= 0.62552E+00
rms(prec ) = 0.70132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
11.5819 2.0460 1.9335 1.9335 1.7497 1.6511 1.6511 0.9032 0.9032 0.6790
0.6790 0.6869 0.6869 0.6980 0.5578 0.5578 0.3915 0.3915 0.3628 0.3628
0.3490 0.1256 0.2457 0.2457 0.2621 0.2621 0.2318 0.2043 0.2043 0.1853
0.1964 0.1645 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.39701937
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402996.54700206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08072584
PAW double counting = 61804.43341406 -60182.27542571
entropy T*S EENTRO = 0.01843013
eigenvalues EBANDS = -2224.32979247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98235278 eV
energy without entropy = -411.00078291 energy(sigma->0) = -410.98849616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17830
total energy-change (2. order) :-0.1064217E+01 (-0.1062452E+00)
number of electron 674.0000009 magnetization 6.1107990
augmentation part 199.5712536 magnetization 6.3587220
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.436233 electrons x Angstroem
Tr[quadrupol] -14405.189066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005567 eV
added-field ion interaction -34.894517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58256E+00 rms(broyden)= 0.58250E+00
rms(prec ) = 0.63311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
13.0393 2.0177 1.9333 1.9333 1.7968 1.7839 1.7839 0.9218 0.9218 0.8555
0.6796 0.6796 0.7196 0.7196 0.5560 0.5560 0.4714 0.3926 0.3926 0.4375
0.3367 0.1256 0.2804 0.2453 0.2453 0.2503 0.2503 0.2316 0.2044 0.2044
0.1853 0.1963 0.1645 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.75218627
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402979.92965218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59616060
PAW double counting = 61742.80426257 -60120.57084060
entropy T*S EENTRO = 0.01206125
eigenvalues EBANDS = -2229.95102571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04656975 eV
energy without entropy = -412.05863100 energy(sigma->0) = -412.05059017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17508
total energy-change (2. order) :-0.1189876E+01 (-0.2301591E-01)
number of electron 674.0000009 magnetization 3.5686008
augmentation part 199.9954898 magnetization 2.6188109
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.305048 electrons x Angstroem
Tr[quadrupol] -14403.962913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002722 eV
added-field ion interaction -27.131416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72191E+00 rms(broyden)= 0.72054E+00
rms(prec ) = 0.73861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
15.6473 2.1053 2.1053 1.9910 1.8273 1.7693 1.7693 1.0331 1.0331 0.8196
0.8196 0.6786 0.6786 0.6177 0.6177 0.5373 0.5373 0.3920 0.3920 0.4319
0.3307 0.3307 0.1256 0.2454 0.2454 0.2633 0.2633 0.2046 0.2046 0.2332
0.2235 0.1853 0.1963 0.1644 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51813305
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402932.59639774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22005489
PAW double counting = 61724.31138084 -60101.58625465
entropy T*S EENTRO = 0.00841506
eigenvalues EBANDS = -2285.35205564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23644613 eV
energy without entropy = -413.24486120 energy(sigma->0) = -413.23925116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17256
total energy-change (2. order) : 0.2194072E+00 (-0.8236935E-01)
number of electron 674.0000009 magnetization 1.3787371
augmentation part 200.0476066 magnetization 0.8085104
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.346479 electrons x Angstroem
Tr[quadrupol] -14404.365395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003512 eV
added-field ion interaction -30.816318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77269E+00 rms(broyden)= 0.77262E+00
rms(prec ) = 0.79228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
17.6299 2.2174 2.2174 1.8347 1.9445 1.7279 1.7279 1.1542 1.1542 0.8346
0.8346 0.6781 0.6781 0.5979 0.5979 0.5204 0.5204 0.4835 0.3918 0.3918
0.3554 0.3554 0.1256 0.2909 0.2463 0.2463 0.2592 0.2592 0.2317 0.2042
0.2042 0.1853 0.1965 0.1900 0.1645 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.83244100
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402918.43412997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78506264
PAW double counting = 61714.91012457 -60092.21697503
entropy T*S EENTRO = 0.00430632
eigenvalues EBANDS = -2295.13814655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01703897 eV
energy without entropy = -413.02134529 energy(sigma->0) = -413.01847441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16795
total energy-change (2. order) : 0.1549536E+01 (-0.1360487E+00)
number of electron 674.0000009 magnetization 1.0341722
augmentation part 200.0947954 magnetization 0.8531543
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.403374 electrons x Angstroem
Tr[quadrupol] -14404.794935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004760 eV
added-field ion interaction -35.876648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82935E+00 rms(broyden)= 0.82933E+00
rms(prec ) = 0.84116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
18.2063 2.2476 2.2476 1.8402 1.9331 1.7181 1.7181 1.1819 1.1819 0.8518
0.8518 0.6781 0.6781 0.6162 0.6162 0.4976 0.4976 0.5320 0.3920 0.3920
0.3679 0.3679 0.1256 0.3023 0.2464 0.2464 0.2619 0.2619 0.2319 0.2042
0.2042 0.1853 0.1961 0.2020 0.1646 0.1391 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.77086265
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402914.37070699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34651639
PAW double counting = 61720.09178928 -60097.66285919
entropy T*S EENTRO = 0.00315723
eigenvalues EBANDS = -2292.88654066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46750324 eV
energy without entropy = -411.47066047 energy(sigma->0) = -411.46855565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14418
total energy-change (2. order) : 0.1298570E+01 (-0.6378886E-01)
number of electron 674.0000009 magnetization 0.4996346
augmentation part 200.1272388 magnetization 0.3616092
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.409612 electrons x Angstroem
Tr[quadrupol] -14404.759171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004908 eV
added-field ion interaction -35.209364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88052E+00 rms(broyden)= 0.88051E+00
rms(prec ) = 0.88939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
18.6888 2.2592 2.2592 1.8308 1.9179 1.7336 1.7336 1.2335 1.2335 0.8442
0.8442 0.6784 0.6784 0.6286 0.6286 0.5169 0.5169 0.5524 0.3143 0.3921
0.3921 0.3745 0.3745 0.3152 0.1256 0.2459 0.2459 0.2626 0.2626 0.2327
0.2248 0.2045 0.2045 0.1853 0.1963 0.1391 0.1644 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.43799819
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402906.24367591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88410900
PAW double counting = 61726.50036412 -60104.18466829
entropy T*S EENTRO = 0.00428067
eigenvalues EBANDS = -2300.80761874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16893291 eV
energy without entropy = -410.17321358 energy(sigma->0) = -410.17035980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13101
total energy-change (2. order) :-0.3871646E+00 (-0.8573566E-02)
number of electron 674.0000009 magnetization 0.2761823
augmentation part 200.1146929 magnetization 0.2715379
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.438956 electrons x Angstroem
Tr[quadrupol] -14405.123588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005637 eV
added-field ion interaction -37.731683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87033E+00 rms(broyden)= 0.87033E+00
rms(prec ) = 0.88021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
19.2878 2.3019 2.3019 1.7943 1.7658 1.7658 1.8393 1.2969 1.2969 0.8834
0.8455 0.8455 0.6790 0.6790 0.6571 0.6571 0.5875 0.5254 0.5254 0.3922
0.3922 0.3801 0.3801 0.3261 0.1256 0.2818 0.2454 0.2454 0.2537 0.2537
0.2344 0.2278 0.2045 0.2045 0.1853 0.1963 0.1391 0.1645 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.91495106
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402912.88204158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72484757
PAW double counting = 61724.49418743 -60102.22635306
entropy T*S EENTRO = 0.00439425
eigenvalues EBANDS = -2291.82636124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55609752 eV
energy without entropy = -410.56049176 energy(sigma->0) = -410.55756227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13552
total energy-change (2. order) :-0.5238194E+00 (-0.1279990E-01)
number of electron 674.0000009 magnetization 0.2823979
augmentation part 200.1377711 magnetization 0.3252669
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.446379 electrons x Angstroem
Tr[quadrupol] -14405.206826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005829 eV
added-field ion interaction -38.369743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86010E+00 rms(broyden)= 0.86010E+00
rms(prec ) = 0.86921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
19.3637 2.3211 2.3211 1.7187 1.7782 1.7782 1.7799 1.2802 1.3177 1.3177
0.8463 0.8463 0.6794 0.6794 0.6620 0.6620 0.5307 0.5307 0.5748 0.3923
0.3923 0.3772 0.3772 0.3224 0.1256 0.2785 0.2785 0.2476 0.2476 0.2728
0.2606 0.2320 0.2044 0.2044 0.2189 0.1853 0.1963 0.1391 0.1645 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.27669900
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402909.76515784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36044287
PAW double counting = 61730.39681528 -60108.23072468
entropy T*S EENTRO = 0.00458331
eigenvalues EBANDS = -2294.36285290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07991693 eV
energy without entropy = -411.08450024 energy(sigma->0) = -411.08144470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) :-0.5897146E+00 (-0.1490311E-01)
number of electron 674.0000009 magnetization -0.0597331
augmentation part 200.1401987 magnetization -0.0105647
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.449248 electrons x Angstroem
Tr[quadrupol] -14405.211612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005904 eV
added-field ion interaction -38.616404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83998E+00 rms(broyden)= 0.83998E+00
rms(prec ) = 0.84775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
19.7624 2.3387 2.3387 1.7705 1.7705 1.7844 1.7844 1.7199 1.3332 1.3332
0.8515 0.8515 0.6803 0.6803 0.6490 0.6490 0.5463 0.5463 0.5612 0.4648
0.4648 0.3919 0.3919 0.3889 0.3569 0.3225 0.1256 0.2461 0.2461 0.2665
0.2553 0.2553 0.2045 0.2045 0.2322 0.2219 0.1853 0.1963 0.1391 0.1645
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.02996295
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402909.82538257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02089500
PAW double counting = 61735.78447434 -60113.66784721
entropy T*S EENTRO = 0.00457802
eigenvalues EBANDS = -2294.25659007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66963148 eV
energy without entropy = -411.67420951 energy(sigma->0) = -411.67115749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13813
total energy-change (2. order) :-0.8391706E+00 (-0.4363113E-01)
number of electron 674.0000009 magnetization -0.2011099
augmentation part 200.1336611 magnetization -0.0415874
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.472814 electrons x Angstroem
Tr[quadrupol] -14405.438018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006540 eV
added-field ion interaction -40.642112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80010E+00 rms(broyden)= 0.80009E+00
rms(prec ) = 0.80690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
19.8321 2.3430 2.3430 1.9330 1.9330 1.7914 1.7914 1.7329 1.3239 1.3239
0.8532 0.8532 0.6814 0.6814 0.6448 0.6448 0.6031 0.6031 0.5709 0.5115
0.5115 0.3920 0.3920 0.3927 0.3550 0.3260 0.1256 0.2460 0.2460 0.2759
0.2521 0.2521 0.2343 0.2287 0.2044 0.2044 0.1853 0.1962 0.2007 0.1391
0.1645 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.00361882
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402916.29649258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62508151
PAW double counting = 61740.74061510 -60118.69193352
entropy T*S EENTRO = 0.00434638
eigenvalues EBANDS = -2286.13431585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50880208 eV
energy without entropy = -412.51314847 energy(sigma->0) = -412.51025088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14823
total energy-change (2. order) :-0.9171814E+00 (-0.6201812E-01)
number of electron 674.0000009 magnetization 0.2071195
augmentation part 199.8749518 magnetization 0.9273711
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.587717 electrons x Angstroem
Tr[quadrupol] -14406.628766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010105 eV
added-field ion interaction -31.230174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56826E+00 rms(broyden)= 0.56750E+00
rms(prec ) = 0.58867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
19.7820 2.3444 2.3444 1.9894 1.9894 1.7943 1.7943 1.7392 1.3195 1.3195
0.8533 0.8533 0.6796 0.6796 0.6072 0.6072 0.6503 0.6503 0.5704 0.5203
0.5203 0.3920 0.3920 0.3969 0.3376 0.3376 0.1256 0.2457 0.2457 0.2726
0.2174 0.2174 0.2560 0.2490 0.2327 0.2236 0.2045 0.2045 0.1963 0.1853
0.1391 0.1645 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.41199222
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402928.39424093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24199070
PAW double counting = 61749.35028599 -60127.36062330
entropy T*S EENTRO = 0.00228033
eigenvalues EBANDS = -2283.91794650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42598345 eV
energy without entropy = -413.42826378 energy(sigma->0) = -413.42674356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14893
total energy-change (2. order) :-0.1124781E+01 (-0.7163891E-01)
number of electron 674.0000009 magnetization 0.2786381
augmentation part 200.1095446 magnetization 0.4110586
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.589677 electrons x Angstroem
Tr[quadrupol] -14406.993373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010172 eV
added-field ion interaction -22.537504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63621E+00 rms(broyden)= 0.63587E+00
rms(prec ) = 0.64158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
19.7909 2.0893 2.0893 2.3337 2.3337 1.8033 1.8033 1.7415 1.3179 1.3179
0.8502 0.8502 0.6717 0.6717 0.6797 0.6797 0.6590 0.6590 0.5328 0.5328
0.5665 0.3918 0.3918 0.3896 0.3896 0.3886 0.3610 0.3198 0.1256 0.2460
0.2460 0.2717 0.2540 0.2540 0.2045 0.2045 0.2323 0.2267 0.1853 0.1963
0.2058 0.1391 0.1645 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.10459427
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402931.96726926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67172588
PAW double counting = 61751.17652751 -60129.22751194
entropy T*S EENTRO = 0.00251869
eigenvalues EBANDS = -2289.55162739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55076420 eV
energy without entropy = -414.55328288 energy(sigma->0) = -414.55160376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14321
total energy-change (2. order) :-0.4642738E+00 (-0.3079569E-01)
number of electron 674.0000009 magnetization 5.9120427
augmentation part 200.1108480 magnetization 6.0789063
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.586979 electrons x Angstroem
Tr[quadrupol] -14407.496558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010080 eV
added-field ion interaction -17.180415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57722E+00 rms(broyden)= 0.57720E+00
rms(prec ) = 0.58824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
14.1398 2.8596 2.2427 2.2427 1.5309 1.7520 1.7520 0.9419 0.9419 0.7895
0.7895 0.7549 0.7549 0.2308 0.2308 0.6061 0.6061 0.5795 0.5554 0.5554
0.4558 0.3721 0.3721 0.1140 0.3103 0.2889 0.2889 0.2694 0.2694 0.1604
0.1666 0.1925 0.1925 0.2564 0.2564 0.1852 0.1976 0.2188 0.2304 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46177612
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402940.51118184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47351439
PAW double counting = 61748.84612009 -60126.94184017
entropy T*S EENTRO = 0.00267801
eigenvalues EBANDS = -2286.58638267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01503803 eV
energy without entropy = -415.01771604 energy(sigma->0) = -415.01593070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17738
total energy-change (2. order) :-0.1008172E+00 (-0.9863507E-01)
number of electron 674.0000009 magnetization 6.6944579
augmentation part 200.1713130 magnetization 5.8077773
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.306140 electrons x Angstroem
Tr[quadrupol] -14403.687626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002742 eV
added-field ion interaction -17.181086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51314E+00 rms(broyden)= 0.51312E+00
rms(prec ) = 0.53294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
13.9019 2.6627 2.2458 2.2458 1.7859 1.7859 1.3872 0.9420 0.9420 0.8510
0.8510 0.5602 0.5602 0.5882 0.5882 0.6433 0.6433 0.0749 0.5744 0.5266
0.5266 0.4248 0.3584 0.3584 0.1276 0.1276 0.3128 0.2928 0.2928 0.2262
0.2262 0.1623 0.1657 0.2700 0.1832 0.1912 0.1963 0.2473 0.2473 0.2302
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46844324
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402883.11428290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25548790
PAW double counting = 61840.73189093 -60219.28796512
entropy T*S EENTRO = 0.00582525
eigenvalues EBANDS = -2343.41553262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11585527 eV
energy without entropy = -415.12168052 energy(sigma->0) = -415.11779702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13681
total energy-change (2. order) :-0.8153182E-01 (-0.4149423E-02)
number of electron 674.0000009 magnetization 6.2098176
augmentation part 200.1230045 magnetization 5.1887488
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.314217 electrons x Angstroem
Tr[quadrupol] -14403.651973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002888 eV
added-field ion interaction -22.321907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45727E+00 rms(broyden)= 0.45727E+00
rms(prec ) = 0.46917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
15.4163 2.7071 2.3273 2.3273 1.8238 1.8238 1.4209 0.7281 0.7281 0.9346
0.9346 0.8916 0.8916 0.7468 0.7468 0.6217 0.6217 0.0997 0.5617 0.5333
0.5333 0.3750 0.3750 0.1066 0.1066 0.3579 0.3579 0.3034 0.3034 0.3093
0.2685 0.2557 0.2557 0.2095 0.2095 0.1619 0.1664 0.1842 0.1961 0.1961
0.2306 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.32747526
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402891.30554274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14781403
PAW double counting = 61848.94649666 -60227.38878837
entropy T*S EENTRO = 0.00991987
eigenvalues EBANDS = -2330.17503984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19738708 eV
energy without entropy = -415.20730695 energy(sigma->0) = -415.20069371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14290
total energy-change (2. order) :-0.3246537E-01 (-0.2472206E-02)
number of electron 674.0000009 magnetization 5.9612226
augmentation part 200.1558706 magnetization 5.0062416
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.314193 electrons x Angstroem
Tr[quadrupol] -14403.665423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002888 eV
added-field ion interaction -24.195060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44863E+00 rms(broyden)= 0.44863E+00
rms(prec ) = 0.45382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
16.8034 2.7608 2.3635 2.3635 1.8704 1.8704 1.4140 1.1254 1.1254 0.7556
0.7556 0.8096 0.8096 0.8726 0.8726 0.6178 0.6178 0.1134 0.6277 0.5400
0.5400 0.4234 0.3683 0.3683 0.3681 0.3681 0.1240 0.1240 0.3049 0.3049
0.3041 0.2175 0.2175 0.1619 0.1660 0.1841 0.1965 0.1965 0.2588 0.2588
0.2302 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.45432249
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402883.10352963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97882196
PAW double counting = 61858.06974467 -60236.62550644
entropy T*S EENTRO = 0.01044001
eigenvalues EBANDS = -2336.25442356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22985245 eV
energy without entropy = -415.24029247 energy(sigma->0) = -415.23333246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15430
total energy-change (2. order) : 0.1977937E+00 (-0.4827294E-02)
number of electron 674.0000009 magnetization 4.9442194
augmentation part 200.1576788 magnetization 4.0166099
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.344525 electrons x Angstroem
Tr[quadrupol] -14403.737800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003472 eV
added-field ion interaction -27.558737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48645E+00 rms(broyden)= 0.48645E+00
rms(prec ) = 0.49158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
18.4469 2.7638 2.4573 1.9072 1.9072 1.4210 1.7910 1.3134 1.3134 0.7672
0.7672 1.0582 0.8077 0.8077 0.7641 0.7641 0.6323 0.6323 0.1286 0.5243
0.5243 0.4353 0.4353 0.4204 0.3797 0.1265 0.1265 0.3399 0.3399 0.3060
0.3060 0.2962 0.2193 0.2193 0.1660 0.1619 0.1841 0.1974 0.1974 0.2588
0.2588 0.2300 0.2385 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.09006174
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402878.89091468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00741733
PAW double counting = 61871.44403602 -60250.00132360
entropy T*S EENTRO = 0.01222129
eigenvalues EBANDS = -2336.93383491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03205877 eV
energy without entropy = -415.04428006 energy(sigma->0) = -415.03613253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15969
total energy-change (2. order) : 0.2721982E+00 (-0.7669885E-02)
number of electron 674.0000009 magnetization 5.3676667
augmentation part 200.0774416 magnetization 4.7082610
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.468395 electrons x Angstroem
Tr[quadrupol] -14404.673926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006418 eV
added-field ion interaction -34.672218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51417E+00 rms(broyden)= 0.51412E+00
rms(prec ) = 0.52845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
12.2917 2.5629 1.6630 1.6630 1.9376 1.9376 1.4003 1.4003 0.6891 0.6891
1.0516 0.7832 0.7832 0.1110 0.6900 0.6900 0.6941 0.6112 0.6112 0.4622
0.4622 0.3888 0.3888 0.0647 0.3999 0.1424 0.3218 0.1659 0.1659 0.3007
0.2307 0.2307 0.1969 0.1969 0.2118 0.2818 0.2718 0.2718 0.2472 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.97363457
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402890.13464618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08880294
PAW double counting = 61877.76174433 -60256.22862431
entropy T*S EENTRO = 0.00946241
eigenvalues EBANDS = -2318.47051238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75986057 eV
energy without entropy = -414.76932298 energy(sigma->0) = -414.76301471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14787
total energy-change (2. order) : 0.5153777E-01 (-0.4829228E-02)
number of electron 674.0000009 magnetization 5.6855457
augmentation part 200.0007051 magnetization 5.2290029
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.485035 electrons x Angstroem
Tr[quadrupol] -14404.939804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006882 eV
added-field ion interaction -34.456758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53348E+00 rms(broyden)= 0.53340E+00
rms(prec ) = 0.56909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
12.3288 2.6800 1.7178 1.7178 1.9384 1.9384 1.7477 1.7477 0.6899 0.6899
0.8043 0.8043 0.8132 0.8132 0.6898 0.6898 0.5901 0.5901 0.0924 0.5020
0.3947 0.3947 0.4222 0.4222 0.0601 0.3626 0.3312 0.3042 0.1474 0.1653
0.1653 0.2301 0.2301 0.1976 0.1976 0.2114 0.2871 0.2789 0.2500 0.2620
0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.18863017
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402889.38238123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08829103
PAW double counting = 61863.65711556 -60241.94890494
entropy T*S EENTRO = 0.00864414
eigenvalues EBANDS = -2319.55999558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70832280 eV
energy without entropy = -414.71696694 energy(sigma->0) = -414.71120418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13141
total energy-change (2. order) :-0.4536532E-01 (-0.1313363E-02)
number of electron 674.0000009 magnetization 5.6819896
augmentation part 199.7459484 magnetization 5.9689953
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.490431 electrons x Angstroem
Tr[quadrupol] -14404.877818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007036 eV
added-field ion interaction -30.450351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67730E+00 rms(broyden)= 0.67677E+00
rms(prec ) = 0.73698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
12.2772 2.7011 1.9429 1.9429 1.8455 1.8455 1.8005 1.8005 0.6930 0.6930
0.7663 0.7663 0.7914 0.7914 0.6913 0.6913 0.6332 0.6332 0.0733 0.0246
0.4986 0.3852 0.3852 0.4222 0.4222 0.3621 0.3393 0.3085 0.1721 0.1721
0.1667 0.1796 0.1796 0.2345 0.2345 0.1977 0.2118 0.2855 0.2688 0.2688
0.2523 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.19488367
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402879.98582636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01693119
PAW double counting = 61855.39739472 -60233.50922261
entropy T*S EENTRO = 0.01776216
eigenvalues EBANDS = -2333.12588894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75368812 eV
energy without entropy = -414.77145028 energy(sigma->0) = -414.75960884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) : 0.6801615E-01 (-0.2654420E-03)
number of electron 674.0000009 magnetization 5.7341492
augmentation part 199.7856914 magnetization 5.9177478
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.475067 electrons x Angstroem
Tr[quadrupol] -14404.623763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006602 eV
added-field ion interaction -32.331239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64806E+00 rms(broyden)= 0.64806E+00
rms(prec ) = 0.70345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
12.2788 2.9141 1.9386 1.9386 1.7483 1.7483 1.9457 1.9457 0.7521 0.7521
0.7595 0.7595 0.7077 0.7077 0.7270 0.7270 0.6654 0.6654 0.0772 0.5723
0.5723 0.0576 0.4149 0.4149 0.4281 0.4281 0.4186 0.1402 0.1637 0.1662
0.2257 0.2257 0.1994 0.1994 0.2081 0.3174 0.3123 0.3007 0.2855 0.2722
0.2318 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.31442971
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402875.72809372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05397212
PAW double counting = 61854.63044530 -60232.72379885
entropy T*S EENTRO = 0.01499360
eigenvalues EBANDS = -2335.48789817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68567196 eV
energy without entropy = -414.70066556 energy(sigma->0) = -414.69066983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14484
total energy-change (2. order) : 0.4635060E-01 (-0.5638538E-02)
number of electron 674.0000009 magnetization 5.7094268
augmentation part 199.9856249 magnetization 5.3208799
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.405326 electrons x Angstroem
Tr[quadrupol] -14403.676492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004806 eV
added-field ion interaction -28.794262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55595E+00 rms(broyden)= 0.55565E+00
rms(prec ) = 0.59218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
12.2890 2.9497 1.9645 1.9645 1.9680 1.9680 1.7062 1.7062 0.8260 0.8260
0.8585 0.8585 0.7383 0.7383 0.5683 0.5683 0.6912 0.6912 0.6211 0.6211
0.0875 0.5075 0.0563 0.4292 0.4292 0.3846 0.3846 0.3743 0.1452 0.3226
0.1638 0.1662 0.3065 0.2463 0.2463 0.2877 0.1993 0.1993 0.2057 0.2698
0.2493 0.2493 0.2322 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.85320256
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402849.32436593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99621688
PAW double counting = 61854.23345818 -60232.20381750
entropy T*S EENTRO = 0.01030497
eigenvalues EBANDS = -2365.44459856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63932136 eV
energy without entropy = -414.64962633 energy(sigma->0) = -414.64275635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.1040739E+00 (-0.3532841E-03)
number of electron 674.0000009 magnetization 6.3419856
augmentation part 200.1658533 magnetization 5.4284247
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.373717 electrons x Angstroem
Tr[quadrupol] -14403.458422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004086 eV
added-field ion interaction -26.548770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58888E+00 rms(broyden)= 0.58850E+00
rms(prec ) = 0.62766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
9.4787 2.8363 1.3005 1.3005 1.4425 1.4425 1.4261 1.4261 1.4573 1.1086
1.1086 0.6976 0.6976 0.6948 0.6948 0.4613 0.4613 0.6529 0.0387 0.4652
0.4652 0.0369 0.4200 0.3565 0.3565 0.3587 0.1467 0.1632 0.1665 0.3293
0.3033 0.2845 0.2099 0.2099 0.2663 0.2151 0.2407 0.2407 0.2454 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.09941493
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402841.98343598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90469440
PAW double counting = 61852.47241270 -60230.41344340
entropy T*S EENTRO = 0.01790632
eigenvalues EBANDS = -2375.08122226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74339523 eV
energy without entropy = -414.76130155 energy(sigma->0) = -414.74936401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14429
total energy-change (2. order) :-0.1575731E+00 (-0.9175185E-02)
number of electron 674.0000009 magnetization 6.2715842
augmentation part 200.1635228 magnetization 5.3194842
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.366482 electrons x Angstroem
Tr[quadrupol] -14403.569948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003929 eV
added-field ion interaction -26.034778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61842E+00 rms(broyden)= 0.61842E+00
rms(prec ) = 0.67410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
10.1134 2.8026 1.3407 1.3407 1.4702 1.4702 1.7376 1.3866 1.3866 1.0990
1.0990 0.6733 0.6733 0.7008 0.7008 0.4627 0.4627 0.6515 0.0314 0.4849
0.4849 0.0312 0.4483 0.3599 0.3599 0.3660 0.1293 0.3293 0.3104 0.1643
0.1669 0.1828 0.1954 0.2215 0.2215 0.2827 0.2625 0.2625 0.2464 0.2378
0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.61356390
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402847.62564242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81635043
PAW double counting = 61848.09048001 -60225.95063357
entropy T*S EENTRO = 0.01685522
eigenvalues EBANDS = -2370.10221991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90096829 eV
energy without entropy = -414.91782351 energy(sigma->0) = -414.90658670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.1338121E+00 (-0.5375013E-03)
number of electron 674.0000009 magnetization 6.4840651
augmentation part 200.1697748 magnetization 5.5463625
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.366192 electrons x Angstroem
Tr[quadrupol] -14403.414276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003923 eV
added-field ion interaction -26.014206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63243E+00 rms(broyden)= 0.63243E+00
rms(prec ) = 0.68287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
9.6274 2.8011 1.4548 1.4548 1.5087 1.5087 1.3178 1.3178 1.5337 1.3896
1.1305 0.5142 0.5142 0.7270 0.7270 0.6322 0.6322 0.7134 0.0448 0.4779
0.4779 0.0792 0.0792 0.4244 0.4244 0.3749 0.3749 0.3387 0.1630 0.1667
0.1858 0.1858 0.1938 0.2207 0.2207 0.3112 0.3112 0.2728 0.2728 0.2482
0.2384 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.63414200
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402843.54347377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64766474
PAW double counting = 61846.99043594 -60224.78887455
entropy T*S EENTRO = 0.01698258
eigenvalues EBANDS = -2374.23193538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03478040 eV
energy without entropy = -415.05176297 energy(sigma->0) = -415.04044126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) :-0.2855276E-01 (-0.3997283E-03)
number of electron 674.0000009 magnetization 5.8740856
augmentation part 200.1647509 magnetization 4.9180695
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.368329 electrons x Angstroem
Tr[quadrupol] -14403.347557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003969 eV
added-field ion interaction -26.166024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65028E+00 rms(broyden)= 0.65028E+00
rms(prec ) = 0.69880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
9.5813 2.7900 1.6465 1.6465 1.6694 1.6694 1.5235 1.5235 1.0795 1.0795
1.1918 0.6875 0.6875 0.5258 0.5258 0.7535 0.7535 0.5942 0.5942 0.5771
0.0806 0.4559 0.3990 0.3990 0.3538 0.3538 0.1061 0.1061 0.3394 0.3086
0.3086 0.2347 0.2347 0.1636 0.1662 0.1773 0.2023 0.2023 0.2801 0.2629
0.2282 0.2382 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.48227773
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402842.98088430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61060637
PAW double counting = 61850.76511985 -60228.51723948
entropy T*S EENTRO = 0.01739597
eigenvalues EBANDS = -2374.68088735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06333316 eV
energy without entropy = -415.08072913 energy(sigma->0) = -415.06913181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13371
total energy-change (2. order) : 0.2112910E-01 (-0.1836499E-02)
number of electron 674.0000009 magnetization 5.3948577
augmentation part 200.1667085 magnetization 4.5002637
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.385880 electrons x Angstroem
Tr[quadrupol] -14403.734826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004356 eV
added-field ion interaction -21.656262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58477E+00 rms(broyden)= 0.58477E+00
rms(prec ) = 0.62818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
10.0301 2.7888 1.9144 1.9144 1.5725 1.5725 1.5666 1.3852 1.3852 0.9319
0.9319 0.8154 0.8154 0.5420 0.5420 0.7872 0.7872 0.6601 0.6601 0.0866
0.5620 0.4666 0.4666 0.4195 0.0894 0.3680 0.3680 0.1183 0.3402 0.3248
0.3165 0.3165 0.1635 0.1661 0.1803 0.2007 0.2007 0.2339 0.2339 0.2729
0.2288 0.2288 0.2520 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.99165261
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402847.28955058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64356126
PAW double counting = 61843.48677192 -60221.38987649
entropy T*S EENTRO = 0.01617498
eigenvalues EBANDS = -2374.74121580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04220405 eV
energy without entropy = -415.05837903 energy(sigma->0) = -415.04759571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13790
total energy-change (2. order) :-0.8768990E-01 (-0.8235062E-03)
number of electron 674.0000009 magnetization 3.6284111
augmentation part 200.1705255 magnetization 2.7763381
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.391284 electrons x Angstroem
Tr[quadrupol] -14404.003522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004479 eV
added-field ion interaction -19.624682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52122E+00 rms(broyden)= 0.52122E+00
rms(prec ) = 0.56444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
3.8873 1.7168 1.7168 2.0083 1.0181 1.0181 1.3042 1.3042 1.4408 1.2870
1.2870 0.8375 0.8375 0.4456 0.4456 0.7314 0.5958 0.5958 0.0946 0.5715
0.0423 0.5115 0.4047 0.4047 0.3188 0.3188 0.3565 0.3565 0.1631 0.1666
0.1833 0.1770 0.3210 0.3058 0.2879 0.2207 0.2537 0.2537 0.2321 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.02311035
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402850.91640980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57870251
PAW double counting = 61833.45769762 -60211.50214181
entropy T*S EENTRO = 0.01452808
eigenvalues EBANDS = -2373.02565896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12989396 eV
energy without entropy = -415.14442204 energy(sigma->0) = -415.13473665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17392
total energy-change (2. order) :-0.3578341E+00 (-0.7980475E-02)
number of electron 674.0000009 magnetization 3.4006632
augmentation part 200.1874070 magnetization 2.7764953
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.450757 electrons x Angstroem
Tr[quadrupol] -14404.793734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005944 eV
added-field ion interaction -26.642136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35378E+00 rms(broyden)= 0.35376E+00
rms(prec ) = 0.39802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
3.9730 1.7202 1.7202 1.9875 1.0565 1.0565 1.2926 1.2926 1.4203 1.3149
1.3149 0.8674 0.8674 0.4214 0.4214 0.7245 0.5932 0.5932 0.0990 0.5648
0.5648 0.0410 0.4181 0.4181 0.4032 0.3247 0.3247 0.3491 0.3225 0.3204
0.1626 0.1671 0.1758 0.1816 0.2944 0.2441 0.2441 0.2261 0.2194 0.2483
0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.00419038
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402875.74919831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29652713
PAW double counting = 61797.56481177 -60176.05625131
entropy T*S EENTRO = 0.00864381
eigenvalues EBANDS = -2340.79672960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48772808 eV
energy without entropy = -415.49637189 energy(sigma->0) = -415.49060935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14077
total energy-change (2. order) :-0.1648791E+00 (-0.7975428E-03)
number of electron 674.0000009 magnetization 3.3139043
augmentation part 200.1431312 magnetization 2.8739697
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.449156 electrons x Angstroem
Tr[quadrupol] -14404.564407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005902 eV
added-field ion interaction -29.227736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35472E+00 rms(broyden)= 0.35468E+00
rms(prec ) = 0.39480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
4.2690 1.3906 1.3906 1.5716 1.5716 2.0070 1.4723 1.4723 1.6037 1.3137
1.3137 0.9112 0.9112 0.8094 0.4116 0.4116 0.5829 0.5829 0.0619 0.6252
0.6252 0.0375 0.4785 0.4785 0.3549 0.3549 0.3377 0.3377 0.3325 0.1609
0.1668 0.1737 0.1770 0.1923 0.3143 0.2989 0.2924 0.2202 0.2555 0.2555
0.2348 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.41863298
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402869.68208328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05446361
PAW double counting = 61794.98625435 -60173.40609096
entropy T*S EENTRO = 0.00450635
eigenvalues EBANDS = -2344.26856827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65260717 eV
energy without entropy = -415.65711352 energy(sigma->0) = -415.65410928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14601
total energy-change (2. order) :-0.8784909E-01 (-0.3912884E-02)
number of electron 674.0000009 magnetization 2.9777331
augmentation part 199.7964869 magnetization 3.5319624
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.440865 electrons x Angstroem
Tr[quadrupol] -14404.456801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005686 eV
added-field ion interaction -20.795978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53182E+00 rms(broyden)= 0.53055E+00
rms(prec ) = 0.59331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7486
4.4040 1.5981 1.5981 2.0222 1.4551 1.4551 1.6049 1.6049 1.6273 1.3600
1.3600 0.9162 0.9162 0.7886 0.5997 0.5997 0.6604 0.6604 0.0755 0.3539
0.3539 0.6144 0.0393 0.4765 0.3655 0.3655 0.3777 0.3777 0.3147 0.2849
0.2849 0.1616 0.1668 0.1746 0.1792 0.1935 0.2910 0.2910 0.2533 0.2533
0.2298 0.2321 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.85060673
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402858.57470225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96888729
PAW double counting = 61790.00108090 -60168.35589941
entropy T*S EENTRO = 0.01688445
eigenvalues EBANDS = -2363.88759201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74045626 eV
energy without entropy = -415.75734070 energy(sigma->0) = -415.74608441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14131
total energy-change (2. order) : 0.2176189E+00 (-0.2891417E-02)
number of electron 674.0000009 magnetization 2.6223069
augmentation part 199.8291458 magnetization 3.1579299
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.388619 electrons x Angstroem
Tr[quadrupol] -14403.524395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004418 eV
added-field ion interaction -22.969451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46874E+00 rms(broyden)= 0.46870E+00
rms(prec ) = 0.52687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
4.5057 1.6242 1.6242 2.0285 1.8363 1.8363 1.2246 1.2246 1.3816 1.3816
1.4153 1.0120 1.0120 0.7361 0.7361 0.7695 0.6018 0.6018 0.1033 0.3561
0.3561 0.6063 0.0391 0.4923 0.4562 0.4562 0.3728 0.3728 0.3527 0.3527
0.3249 0.1615 0.1667 0.1728 0.1787 0.1903 0.2977 0.2920 0.2728 0.2236
0.2524 0.2524 0.2356 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.67840140
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402840.46659241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07479806
PAW double counting = 61785.01221075 -60163.38779816
entropy T*S EENTRO = 0.01521955
eigenvalues EBANDS = -2379.68935458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52283733 eV
energy without entropy = -415.53805688 energy(sigma->0) = -415.52791052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13066
total energy-change (2. order) :-0.4087827E-01 (-0.8809724E-03)
number of electron 674.0000009 magnetization 1.4935019
augmentation part 200.1954555 magnetization 1.0642042
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.335943 electrons x Angstroem
Tr[quadrupol] -14402.805809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003302 eV
added-field ion interaction -18.853710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35384E+00 rms(broyden)= 0.35189E+00
rms(prec ) = 0.35966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
4.4581 1.4926 1.4926 1.9803 1.7426 1.7426 1.2656 1.2656 1.1163 1.1163
1.1581 0.9574 0.7962 0.7962 0.4159 0.4159 0.7135 0.0526 0.5716 0.0452
0.5080 0.4151 0.4151 0.4223 0.4223 0.3645 0.1657 0.1684 0.1836 0.1836
0.2134 0.2134 0.3140 0.3140 0.2275 0.2460 0.2964 0.2964 0.2738 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.79525904
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402822.59294491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95790652
PAW double counting = 61781.16580564 -60159.54162062
entropy T*S EENTRO = 0.00511632
eigenvalues EBANDS = -2401.59351565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56371561 eV
energy without entropy = -415.56883192 energy(sigma->0) = -415.56542105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16758
total energy-change (2. order) :-0.6123340E+00 (-0.4802043E-02)
number of electron 674.0000009 magnetization 1.1412413
augmentation part 200.2004714 magnetization 0.8550740
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.352125 electrons x Angstroem
Tr[quadrupol] -14403.022296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003627 eV
added-field ion interaction -20.812447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34386E+00 rms(broyden)= 0.34374E+00
rms(prec ) = 0.35260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
4.5824 1.4623 1.4623 1.9221 1.7967 1.5996 1.5996 1.2456 1.2456 0.9558
0.9558 0.9563 0.9160 0.9160 0.4124 0.4124 0.7222 0.0529 0.5243 0.5243
0.4944 0.4944 0.4183 0.4183 0.0473 0.4021 0.3627 0.3125 0.3125 0.1657
0.1683 0.1798 0.1798 0.2125 0.2125 0.2978 0.2821 0.2821 0.2650 0.2479
0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.83619654
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402835.77793320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51487724
PAW double counting = 61784.68556588 -60163.39491134
entropy T*S EENTRO = 0.00146124
eigenvalues EBANDS = -2386.28158399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17604958 eV
energy without entropy = -416.17751082 energy(sigma->0) = -416.17653666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15051
total energy-change (2. order) :-0.6905698E-01 (-0.7430028E-02)
number of electron 674.0000009 magnetization 0.4725921
augmentation part 199.7977884 magnetization 1.2124663
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.346975 electrons x Angstroem
Tr[quadrupol] -14402.477701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003522 eV
added-field ion interaction -20.508089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40811E+00 rms(broyden)= 0.40610E+00
rms(prec ) = 0.47310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
5.1503 2.2010 1.2133 1.2133 1.9357 1.7626 1.7626 1.1823 1.1823 1.0160
1.0160 1.0709 0.4765 0.4765 0.9065 0.9065 0.0518 0.6754 0.6754 0.0473
0.5625 0.5505 0.4317 0.4317 0.4327 0.4327 0.3695 0.3471 0.1655 0.1679
0.1827 0.1827 0.3120 0.3120 0.2178 0.2178 0.2312 0.2312 0.2613 0.2613
0.2762 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.14065938
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402823.61801144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38993281
PAW double counting = 61789.43475266 -60168.14355434
entropy T*S EENTRO = 0.01392770
eigenvalues EBANDS = -2398.70309137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24510657 eV
energy without entropy = -416.25903426 energy(sigma->0) = -416.24974913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15425
total energy-change (2. order) : 0.2863479E+00 (-0.3534626E-02)
number of electron 674.0000009 magnetization -0.1117519
augmentation part 200.0533648 magnetization 0.0870955
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.268890 electrons x Angstroem
Tr[quadrupol] -14401.046524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002115 eV
added-field ion interaction -14.288319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32130E+00 rms(broyden)= 0.32079E+00
rms(prec ) = 0.33310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
6.2643 2.4147 1.8308 1.8308 1.8761 1.1852 1.1852 1.3109 1.3109 1.2056
1.0456 1.0456 0.9999 0.8533 0.4328 0.4328 0.7057 0.7057 0.0512 0.5847
0.5366 0.4396 0.4396 0.4726 0.4726 0.0472 0.3976 0.3632 0.3230 0.3063
0.3063 0.1653 0.1678 0.1823 0.1823 0.2994 0.2122 0.2122 0.2330 0.2330
0.2805 0.2611 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36183711
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402788.81708723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50826946
PAW double counting = 61796.60677737 -60175.32426113
entropy T*S EENTRO = -0.00226748
eigenvalues EBANDS = -2439.53230479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95875864 eV
energy without entropy = -415.95649116 energy(sigma->0) = -415.95800281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14364
total energy-change (2. order) :-0.1469718E+00 (-0.1480125E-02)
number of electron 674.0000009 magnetization -0.5361350
augmentation part 200.2232208 magnetization -0.6458755
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.225709 electrons x Angstroem
Tr[quadrupol] -14400.131167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction -10.646896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46780E+00 rms(broyden)= 0.46731E+00
rms(prec ) = 0.46817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
6.7244 2.7117 1.2451 1.2451 1.7829 1.7829 1.7632 1.7057 1.1926 1.1926
0.9958 0.9958 0.4763 0.4763 0.9201 0.8206 0.8206 0.0268 0.6617 0.6617
0.0507 0.5385 0.5385 0.4611 0.4611 0.4412 0.4412 0.3719 0.3337 0.3337
0.3121 0.1638 0.1660 0.1816 0.1816 0.2403 0.2403 0.2097 0.2097 0.2252
0.2876 0.2432 0.2579 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00388477
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402766.72523888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28683157
PAW double counting = 61804.17270448 -60182.90504726
entropy T*S EENTRO = 0.00210735
eigenvalues EBANDS = -2465.18125057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10573048 eV
energy without entropy = -416.10783783 energy(sigma->0) = -416.10643293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14684
total energy-change (2. order) : 0.3743242E-01 (-0.3785610E-02)
number of electron 674.0000009 magnetization 0.9961819
augmentation part 200.1233181 magnetization 1.2002017
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.198401 electrons x Angstroem
Tr[quadrupol] -14399.506543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction -8.174846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40415E+00 rms(broyden)= 0.40410E+00
rms(prec ) = 0.40818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
6.0858 2.6119 1.9306 1.6870 1.6870 1.3957 1.0970 1.0970 1.0602 1.0602
0.8364 0.8364 0.8176 0.4886 0.4886 0.6721 0.6721 0.6162 0.6162 0.0541
0.4650 0.4650 0.5027 0.3733 0.3733 0.3758 0.2660 0.2660 0.1958 0.1958
0.1651 0.1748 0.1872 0.2059 0.2943 0.2389 0.2570 0.2570 0.2719 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.47627373
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402751.12433582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20847116
PAW double counting = 61805.99764944 -60184.72108951
entropy T*S EENTRO = -0.00280010
eigenvalues EBANDS = -2483.14274500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06829806 eV
energy without entropy = -416.06549796 energy(sigma->0) = -416.06736469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17806
total energy-change (2. order) :-0.2134539E+00 (-0.1982027E+00)
number of electron 674.0000009 magnetization -0.0425939
augmentation part 200.1963430 magnetization -0.1752942
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.339346 electrons x Angstroem
Tr[quadrupol] -14402.232189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003369 eV
added-field ion interaction -16.007250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37817E+00 rms(broyden)= 0.37812E+00
rms(prec ) = 0.40978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8013
6.7196 2.6136 1.7336 1.7336 1.9313 1.5672 1.0858 1.0858 1.0606 1.0606
0.8376 0.8376 0.8102 0.6919 0.6919 0.4756 0.4756 0.6220 0.6052 0.0554
0.4665 0.4665 0.5043 0.2539 0.2539 0.3794 0.3794 0.3758 0.1665 0.1789
0.1875 0.1945 0.2059 0.3062 0.2961 0.2352 0.2352 0.2458 0.2787 0.2787
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64165246
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402825.95079389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35899605
PAW double counting = 61789.83266903 -60168.49958928
entropy T*S EENTRO = 0.00449252
eigenvalues EBANDS = -2400.90945689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28175196 eV
energy without entropy = -416.28624448 energy(sigma->0) = -416.28324947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16425
total energy-change (2. order) : 0.1632245E+00 (-0.3894288E-02)
number of electron 674.0000009 magnetization -0.3107502
augmentation part 200.1941300 magnetization -0.2797635
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.303842 electrons x Angstroem
Tr[quadrupol] -14401.054802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002701 eV
added-field ion interaction -14.332519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32428E+00 rms(broyden)= 0.32427E+00
rms(prec ) = 0.33742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
6.8136 2.7591 1.9520 1.6229 1.6229 1.5005 1.0442 1.0442 1.1194 1.1194
0.5452 0.5452 0.8565 0.8565 0.7977 0.6923 0.6923 0.6975 0.6031 0.0557
0.2977 0.2977 0.4854 0.4854 0.5020 0.3733 0.3733 0.3815 0.3507 0.1660
0.1720 0.1818 0.1958 0.1958 0.2087 0.2989 0.2958 0.2637 0.2637 0.2685
0.2449 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.31705078
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402800.90644826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48256038
PAW double counting = 61788.45994849 -60167.15124208
entropy T*S EENTRO = 0.00022574
eigenvalues EBANDS = -2427.56090050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11852742 eV
energy without entropy = -416.11875315 energy(sigma->0) = -416.11860266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14699
total energy-change (2. order) :-0.1130561E+00 (-0.2633992E-02)
number of electron 674.0000009 magnetization -0.3553976
augmentation part 200.1925633 magnetization -0.2728334
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.304015 electrons x Angstroem
Tr[quadrupol] -14400.562311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002704 eV
added-field ion interaction -13.433599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23803E+00 rms(broyden)= 0.23802E+00
rms(prec ) = 0.24131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
7.0709 2.7990 1.7049 1.7049 1.9312 1.3509 1.0126 1.0126 1.2187 1.1620
0.6010 0.6010 0.8816 0.8816 0.8063 0.8063 0.6540 0.6540 0.5935 0.5097
0.5097 0.4577 0.4577 0.0544 0.2942 0.2942 0.3975 0.3755 0.3514 0.3514
0.1664 0.1757 0.1757 0.1819 0.1981 0.2978 0.2262 0.2262 0.2406 0.2611
0.2611 0.2782 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21596819
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402791.04380334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37019314
PAW double counting = 61785.22868659 -60163.93554280
entropy T*S EENTRO = 0.00053974
eigenvalues EBANDS = -2438.30790312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23158355 eV
energy without entropy = -416.23212329 energy(sigma->0) = -416.23176347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13665
total energy-change (2. order) :-0.1665802E+00 (-0.1889779E-02)
number of electron 674.0000009 magnetization -0.2106685
augmentation part 200.1886403 magnetization -0.1242358
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.312017 electrons x Angstroem
Tr[quadrupol] -14400.272077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002848 eV
added-field ion interaction -12.856233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.16740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
7.1025 2.7890 1.9115 1.9115 1.9466 1.3758 0.9858 0.9858 1.2243 1.2243
0.6314 0.6314 0.8983 0.8983 0.9200 0.6831 0.6831 0.7634 0.6983 0.6062
0.0595 0.2974 0.2974 0.4724 0.4724 0.4970 0.4970 0.3720 0.3720 0.3697
0.1663 0.1688 0.1756 0.1838 0.1899 0.3073 0.3073 0.2239 0.2239 0.2413
0.2645 0.2645 0.2743 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.79318973
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402785.11431737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21257024
PAW double counting = 61787.66642390 -60166.40686276
entropy T*S EENTRO = 0.00021114
eigenvalues EBANDS = -2444.78965672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39816379 eV
energy without entropy = -416.39837493 energy(sigma->0) = -416.39823417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13923
total energy-change (2. order) :-0.1948909E+00 (-0.2073688E-02)
number of electron 674.0000009 magnetization -0.2368312
augmentation part 200.1895904 magnetization -0.1798838
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.308242 electrons x Angstroem
Tr[quadrupol] -14400.088611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002780 eV
added-field ion interaction -11.781021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95296E-01 rms(broyden)= 0.95277E-01
rms(prec ) = 0.10314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
6.9883 2.1054 1.4195 1.4195 1.6596 1.6596 1.3385 1.1086 0.7120 0.7120
0.9822 0.9479 0.9479 0.7723 0.7222 0.6552 0.6552 0.5726 0.4594 0.4594
0.0575 0.4880 0.4328 0.4056 0.3808 0.1564 0.1564 0.3189 0.3189 0.1728
0.1728 0.1833 0.2507 0.2507 0.2163 0.2238 0.2330 0.2707 0.2911 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.86847019
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402780.11893193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05599950
PAW double counting = 61789.20241533 -60167.97521282
entropy T*S EENTRO = 0.00010905
eigenvalues EBANDS = -2450.86618203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59305467 eV
energy without entropy = -416.59316372 energy(sigma->0) = -416.59309102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13244
total energy-change (2. order) :-0.1184169E+00 (-0.6296347E-03)
number of electron 674.0000009 magnetization -0.2046543
augmentation part 200.1875858 magnetization -0.1488856
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.317766 electrons x Angstroem
Tr[quadrupol] -14400.153283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002954 eV
added-field ion interaction -12.145027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57774E-01 rms(broyden)= 0.57766E-01
rms(prec ) = 0.59116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
6.9923 2.1495 1.7263 1.6882 1.6882 1.3703 1.3703 1.1129 0.7674 0.7674
0.9848 0.9302 0.9302 0.7733 0.7277 0.6067 0.6067 0.6079 0.5672 0.4841
0.4841 0.0601 0.4580 0.4294 0.1316 0.1630 0.1726 0.1726 0.3612 0.3522
0.3278 0.3278 0.1869 0.2908 0.2908 0.2693 0.2131 0.2426 0.2426 0.2287
0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50428983
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402780.60685715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95355562
PAW double counting = 61791.70676783 -60170.48380845
entropy T*S EENTRO = 0.00026858
eigenvalues EBANDS = -2450.02596589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71147158 eV
energy without entropy = -416.71174017 energy(sigma->0) = -416.71156111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12782
total energy-change (2. order) :-0.8668375E-01 (-0.7230569E-03)
number of electron 674.0000009 magnetization -0.1067019
augmentation part 200.1869343 magnetization -0.0597311
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.320658 electrons x Angstroem
Tr[quadrupol] -14400.151884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003008 eV
added-field ion interaction -11.298863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27183E-01 rms(broyden)= 0.27165E-01
rms(prec ) = 0.28112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
6.9899 2.1849 1.9289 1.7250 1.7250 1.2085 1.2085 0.9137 0.9137 1.1450
1.0270 0.9012 0.9012 0.8476 0.7596 0.7531 0.6388 0.6388 0.5714 0.4844
0.4844 0.5156 0.0611 0.4337 0.1170 0.3721 0.3721 0.3183 0.3183 0.3234
0.1639 0.1747 0.1747 0.2924 0.2924 0.1881 0.2653 0.2489 0.2489 0.2131
0.2330 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35039935
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402778.97910212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89286391
PAW double counting = 61790.65281317 -60169.42097610
entropy T*S EENTRO = 0.00030842
eigenvalues EBANDS = -2452.53474001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79815533 eV
energy without entropy = -416.79846375 energy(sigma->0) = -416.79825814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13585
total energy-change (2. order) :-0.8709631E-01 (-0.9835426E-03)
number of electron 674.0000009 magnetization -0.0473306
augmentation part 200.1875725 magnetization -0.0276987
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.311883 electrons x Angstroem
Tr[quadrupol] -14399.945591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002846 eV
added-field ion interaction -10.989664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28171E-01 rms(broyden)= 0.28152E-01
rms(prec ) = 0.29053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
7.0114 2.3170 2.1849 1.7278 1.7278 1.2591 1.2591 1.3015 0.8414 0.8414
1.0855 1.0855 1.0385 0.9560 0.7572 0.7572 0.6407 0.6407 0.5936 0.5825
0.0614 0.5100 0.4430 0.4430 0.4321 0.1164 0.3717 0.3717 0.3122 0.3122
0.1646 0.1747 0.1747 0.1878 0.3085 0.3004 0.2191 0.2222 0.2235 0.2766
0.2661 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.65976138
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402773.53535003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82956079
PAW double counting = 61788.58189159 -60167.32800520
entropy T*S EENTRO = 0.00034224
eigenvalues EBANDS = -2458.33373046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88525164 eV
energy without entropy = -416.88559389 energy(sigma->0) = -416.88536572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) :-0.6568109E-01 (-0.3730976E-03)
number of electron 674.0000009 magnetization -0.0561416
augmentation part 200.1911039 magnetization -0.0581235
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.298542 electrons x Angstroem
Tr[quadrupol] -14399.753140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002607 eV
added-field ion interaction -9.628829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29613E-01 rms(broyden)= 0.29610E-01
rms(prec ) = 0.31259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
7.0873 2.8113 2.2186 1.7435 1.7435 1.5661 1.2414 1.2414 0.8606 0.8606
1.1007 1.0610 0.9726 0.9726 0.7548 0.7262 0.7262 0.6338 0.6338 0.5767
0.5511 0.0614 0.4393 0.4393 0.4329 0.1179 0.3968 0.3612 0.3612 0.3121
0.3121 0.1646 0.1743 0.1743 0.1881 0.2823 0.2823 0.2170 0.2317 0.2317
0.2665 0.2422 0.2422 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02083453
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402767.10513740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76693679
PAW double counting = 61786.98588846 -60165.70677426
entropy T*S EENTRO = 0.00041990
eigenvalues EBANDS = -2466.15337881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95093273 eV
energy without entropy = -416.95135263 energy(sigma->0) = -416.95107270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11883
total energy-change (2. order) :-0.5198900E-01 (-0.1800505E-03)
number of electron 674.0000009 magnetization -0.0772765
augmentation part 200.1952213 magnetization -0.0821401
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.295055 electrons x Angstroem
Tr[quadrupol] -14398.938195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002547 eV
added-field ion interaction -21.840966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29847E-01 rms(broyden)= 0.29846E-01
rms(prec ) = 0.31245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
6.5265 3.2357 2.6778 1.9469 1.3331 1.3331 1.2279 1.2279 1.0770 1.0770
0.9515 0.8723 0.8723 0.8284 0.6523 0.6523 0.5906 0.5488 0.0596 0.5121
0.3804 0.3804 0.1161 0.3874 0.3874 0.3852 0.3044 0.3044 0.1790 0.1790
0.1758 0.3528 0.2238 0.2238 0.2231 0.2434 0.2689 0.3133 0.2849 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.80875763
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402762.39211502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71133584
PAW double counting = 61786.10477714 -60164.81691073
entropy T*S EENTRO = 0.00039611
eigenvalues EBANDS = -2458.65944075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00292173 eV
energy without entropy = -417.00331784 energy(sigma->0) = -417.00305376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.3867698E-01 (-0.1939309E-03)
number of electron 674.0000009 magnetization -0.0668564
augmentation part 200.1961108 magnetization -0.0684899
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.307399 electrons x Angstroem
Tr[quadrupol] -14398.575754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction -29.174853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22742E-01 rms(broyden)= 0.22739E-01
rms(prec ) = 0.25942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
6.7591 3.9371 2.6956 1.9575 1.2512 1.2512 1.2283 1.2283 1.2238 1.2238
0.9552 0.8774 0.8774 0.8460 0.6638 0.6638 0.6444 0.0605 0.5289 0.5289
0.0981 0.3777 0.3777 0.4204 0.4204 0.4217 0.3194 0.3194 0.3516 0.1810
0.1810 0.1757 0.3166 0.3166 0.2853 0.2853 0.2678 0.2267 0.2267 0.2231
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.47465301
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402761.81504775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66465474
PAW double counting = 61787.71115049 -60166.42707831
entropy T*S EENTRO = 0.00035717
eigenvalues EBANDS = -2451.89056610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04159870 eV
energy without entropy = -417.04195588 energy(sigma->0) = -417.04171776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.3028691E-01 (-0.5771288E-04)
number of electron 674.0000009 magnetization -0.0601624
augmentation part 200.1968219 magnetization -0.0639586
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.313996 electrons x Angstroem
Tr[quadrupol] -14398.461175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002884 eV
added-field ion interaction -32.611505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19310E-01 rms(broyden)= 0.19310E-01
rms(prec ) = 0.20960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
6.8356 4.4757 2.6990 1.9349 1.2562 1.2562 1.3217 1.3217 1.2276 1.2276
0.9799 0.8672 0.8672 0.8353 0.7731 0.6643 0.6643 0.5511 0.5511 0.0597
0.0986 0.4644 0.3920 0.3920 0.4163 0.4163 0.3854 0.3200 0.3200 0.1806
0.1806 0.1757 0.3420 0.2266 0.2266 0.2230 0.2422 0.3069 0.3069 0.2672
0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.03788106
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402762.01936958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63320908
PAW double counting = 61787.96260474 -60166.68090545
entropy T*S EENTRO = 0.00038221
eigenvalues EBANDS = -2448.24596573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07188561 eV
energy without entropy = -417.07226782 energy(sigma->0) = -417.07201302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.1997271E-01 (-0.3337805E-04)
number of electron 674.0000009 magnetization -0.0615774
augmentation part 200.1964730 magnetization -0.0653046
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.320861 electrons x Angstroem
Tr[quadrupol] -14398.460558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003012 eV
added-field ion interaction -34.281826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18444E-01 rms(broyden)= 0.18443E-01
rms(prec ) = 0.20524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
7.0533 4.8198 2.7363 2.0496 1.2678 1.2678 1.2963 1.2963 1.2214 1.2059
1.0815 0.8925 0.8925 0.8479 0.8479 0.6768 0.6768 0.6020 0.0529 0.5520
0.0949 0.4943 0.3897 0.3897 0.4154 0.4154 0.4108 0.3212 0.3212 0.1813
0.1813 0.1794 0.3452 0.2029 0.2204 0.2204 0.3229 0.3136 0.2434 0.2455
0.2671 0.2836 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.36743323
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402763.04586658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61237993
PAW double counting = 61788.48114742 -60167.20267467
entropy T*S EENTRO = 0.00040243
eigenvalues EBANDS = -2445.54495812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09185832 eV
energy without entropy = -417.09226075 energy(sigma->0) = -417.09199246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) :-0.1389915E-01 (-0.1856872E-04)
number of electron 674.0000009 magnetization -0.0571188
augmentation part 200.1958769 magnetization -0.0595279
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.325829 electrons x Angstroem
Tr[quadrupol] -14398.483283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003106 eV
added-field ion interaction -34.812592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17554E-01 rms(broyden)= 0.17554E-01
rms(prec ) = 0.19946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
7.0488 5.1434 2.6120 2.2860 1.2057 1.2057 1.3609 1.3609 1.3449 1.2098
1.2098 0.9824 0.8669 0.8669 0.8624 0.6761 0.6761 0.6274 0.0507 0.5659
0.5247 0.0970 0.3901 0.3901 0.4395 0.4164 0.4164 0.3842 0.3178 0.3178
0.1808 0.1808 0.1787 0.1801 0.2160 0.2241 0.2241 0.3528 0.2435 0.3136
0.3009 0.2671 0.2839 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.83657303
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402763.55309661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59689971
PAW double counting = 61788.72356022 -60167.44611591
entropy T*S EENTRO = 0.00041072
eigenvalues EBANDS = -2444.50426667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10575747 eV
energy without entropy = -417.10616819 energy(sigma->0) = -417.10589438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.1305931E-01 (-0.9140689E-05)
number of electron 674.0000009 magnetization -0.0604779
augmentation part 200.1947397 magnetization -0.0614934
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.331221 electrons x Angstroem
Tr[quadrupol] -14398.513130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003209 eV
added-field ion interaction -35.388702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15863E-01 rms(broyden)= 0.15863E-01
rms(prec ) = 0.17541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
6.8451 5.2064 2.6052 1.7213 1.7213 1.5128 1.2194 1.1561 1.0879 1.0879
0.9645 0.8766 0.8164 0.8164 0.6941 0.6019 0.5639 0.5639 0.0441 0.5389
0.0741 0.4643 0.4348 0.4348 0.3419 0.3419 0.3620 0.1680 0.1853 0.1853
0.1804 0.2113 0.3309 0.3131 0.3040 0.2437 0.2491 0.2660 0.2788 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.26035990
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402764.50428722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58344119
PAW double counting = 61788.96331254 -60167.68806247
entropy T*S EENTRO = 0.00038304
eigenvalues EBANDS = -2442.97424182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11881679 eV
energy without entropy = -417.11919983 energy(sigma->0) = -417.11894447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8887
total energy-change (2. order) :-0.8533702E-02 (-0.8340308E-05)
number of electron 674.0000009 magnetization -0.0588100
augmentation part 200.1943954 magnetization -0.0570846
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.335838 electrons x Angstroem
Tr[quadrupol] -14398.527834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003300 eV
added-field ion interaction -35.881947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15273E-01 rms(broyden)= 0.15273E-01
rms(prec ) = 0.16755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
6.8361 5.7179 2.7596 1.6785 1.6785 1.6894 1.2260 1.1568 1.0885 1.0885
0.9431 0.9431 0.8229 0.8229 0.7142 0.5760 0.5760 0.6004 0.6004 0.0604
0.0543 0.5159 0.4808 0.3966 0.3966 0.3419 0.3419 0.1671 0.1849 0.1849
0.1795 0.2112 0.3538 0.3261 0.3261 0.2330 0.2460 0.2941 0.2652 0.2784
0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.76702468
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402764.83471283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57307215
PAW double counting = 61788.79057575 -60167.51564474
entropy T*S EENTRO = 0.00038806
eigenvalues EBANDS = -2442.14833160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12735049 eV
energy without entropy = -417.12773854 energy(sigma->0) = -417.12747984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7731
total energy-change (2. order) :-0.3246170E-02 (-0.2864899E-05)
number of electron 674.0000009 magnetization -0.0526941
augmentation part 200.1943301 magnetization -0.0500117
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.338640 electrons x Angstroem
Tr[quadrupol] -14398.542399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003355 eV
added-field ion interaction -36.181313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15117E-01 rms(broyden)= 0.15117E-01
rms(prec ) = 0.16589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
6.8182 6.2293 2.9957 1.7973 1.6920 1.6920 1.2819 1.1755 1.1045 1.1045
1.0657 0.9151 0.9151 0.8349 0.8349 0.6820 0.5653 0.5653 0.5992 0.5455
0.5292 0.0572 0.0572 0.4102 0.4102 0.3402 0.3402 0.3660 0.1671 0.1860
0.1860 0.1790 0.2074 0.3382 0.2312 0.2420 0.3252 0.3119 0.2913 0.2652
0.2810 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.46760285
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402765.08765341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56839790
PAW double counting = 61788.58678282 -60167.31088247
entropy T*S EENTRO = 0.00038160
eigenvalues EBANDS = -2441.59550400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13059666 eV
energy without entropy = -417.13097825 energy(sigma->0) = -417.13072386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) :-0.3210216E-02 (-0.3980765E-05)
number of electron 674.0000009 magnetization -0.0522154
augmentation part 200.1938918 magnetization -0.0482893
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.342426 electrons x Angstroem
Tr[quadrupol] -14399.274023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003430 eV
added-field ion interaction -23.304208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14124E-01 rms(broyden)= 0.14124E-01
rms(prec ) = 0.15652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
6.9585 6.5540 3.4428 1.8982 1.8982 1.8131 1.4216 1.1024 1.1024 1.1236
1.1236 0.9965 0.9091 0.8270 0.8270 0.6841 0.5637 0.5637 0.6234 0.5973
0.0415 0.5255 0.5255 0.0738 0.4034 0.4034 0.3409 0.3409 0.3650 0.1670
0.1794 0.1851 0.1851 0.1984 0.2296 0.2423 0.3286 0.3210 0.3102 0.2921
0.2774 0.2644 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34463297
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402766.19185993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56316114
PAW double counting = 61788.10959430 -60166.83209100
entropy T*S EENTRO = 0.00038837
eigenvalues EBANDS = -2453.36791077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13380687 eV
energy without entropy = -417.13419524 energy(sigma->0) = -417.13393633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7483
total energy-change (2. order) :-0.1318093E-02 (-0.3197477E-05)
number of electron 674.0000009 magnetization -0.0503475
augmentation part 200.1933293 magnetization -0.0449099
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.348123 electrons x Angstroem
Tr[quadrupol] -14399.629082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003545 eV
added-field ion interaction -17.459940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13564E-01 rms(broyden)= 0.13564E-01
rms(prec ) = 0.14930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
7.4666 6.6840 4.0246 2.1503 1.8559 1.7090 1.7090 1.1004 1.1004 1.1363
1.1363 1.0071 0.9199 0.8180 0.8180 0.8509 0.6660 0.5585 0.5585 0.0415
0.0568 0.5855 0.5855 0.5271 0.3458 0.3458 0.4050 0.3917 0.3917 0.3613
0.1674 0.1767 0.1868 0.1868 0.1992 0.2291 0.3261 0.3218 0.2444 0.3000
0.2579 0.2776 0.2709 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.18878599
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402766.89151261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56032147
PAW double counting = 61787.84255508 -60166.56377587
entropy T*S EENTRO = 0.00039061
eigenvalues EBANDS = -2458.51216769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13512497 eV
energy without entropy = -417.13551558 energy(sigma->0) = -417.13525517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6780
total energy-change (2. order) :-0.6974851E-03 (-0.1929670E-05)
number of electron 674.0000009 magnetization -0.0497969
augmentation part 200.1928052 magnetization -0.0437358
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.352517 electrons x Angstroem
Tr[quadrupol] -14399.771434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003635 eV
added-field ion interaction -15.576762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13078E-01
rms(prec ) = 0.14398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
7.8100 5.8891 4.1655 2.3991 1.8748 1.5537 1.2149 1.2149 1.1169 1.0130
1.0130 0.8636 0.8636 0.6575 0.6252 0.0469 0.0469 0.5487 0.5487 0.5529
0.4818 0.4449 0.4449 0.3652 0.3652 0.3461 0.3461 0.1675 0.1756 0.1862
0.1862 0.2051 0.2254 0.3331 0.3141 0.2956 0.2543 0.2662 0.2780 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.07187301
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402767.58109791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55892642
PAW double counting = 61787.71665812 -60166.43718172
entropy T*S EENTRO = 0.00038907
eigenvalues EBANDS = -2459.70566750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13582245 eV
energy without entropy = -417.13621152 energy(sigma->0) = -417.13595214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6461
total energy-change (2. order) :-0.2714080E-03 (-0.1084611E-05)
number of electron 674.0000009 magnetization -0.0481992
augmentation part 200.1923761 magnetization -0.0416139
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.355303 electrons x Angstroem
Tr[quadrupol] -14399.806924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003693 eV
added-field ion interaction -15.699868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12473E-01 rms(broyden)= 0.12473E-01
rms(prec ) = 0.13748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
8.4414 5.8052 4.6835 2.4647 1.8424 1.7261 1.2112 1.2112 1.1268 1.1268
0.9355 0.9251 0.8186 0.8186 0.6583 0.5909 0.5689 0.5689 0.0339 0.5050
0.4802 0.0584 0.4159 0.4159 0.3561 0.3561 0.3223 0.3223 0.1675 0.1750
0.1857 0.1857 0.2051 0.3314 0.2237 0.3100 0.2953 0.2526 0.2648 0.2718
0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.94870941
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402768.23962029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55821162
PAW double counting = 61787.58362103 -60166.30330748
entropy T*S EENTRO = 0.00039022
eigenvalues EBANDS = -2458.92437643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13609386 eV
energy without entropy = -417.13648408 energy(sigma->0) = -417.13622394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6366
total energy-change (2. order) :-0.2349441E-03 (-0.8469539E-06)
number of electron 674.0000009 magnetization -0.0477508
augmentation part 200.1920306 magnetization -0.0410534
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.357485 electrons x Angstroem
Tr[quadrupol] -14399.830992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003739 eV
added-field ion interaction -15.796302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12096E-01 rms(broyden)= 0.12096E-01
rms(prec ) = 0.13395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
9.1337 5.8614 5.1344 2.4969 1.8073 1.8073 1.3223 1.1962 1.1962 1.1466
0.9699 0.9699 0.8669 0.8669 0.6522 0.6157 0.0193 0.5257 0.5257 0.0606
0.5239 0.5050 0.4284 0.4284 0.3449 0.3449 0.3809 0.1676 0.1752 0.1864
0.1864 0.2085 0.2085 0.3553 0.3340 0.3224 0.2960 0.2526 0.2862 0.2627
0.2728 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.85223072
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402768.70239051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55763601
PAW double counting = 61787.50454841 -60166.22379320
entropy T*S EENTRO = 0.00039982
eigenvalues EBANDS = -2458.36523809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13632881 eV
energy without entropy = -417.13672862 energy(sigma->0) = -417.13646208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6186
total energy-change (2. order) :-0.6423499E-04 (-0.8768417E-06)
number of electron 674.0000009 magnetization -0.0467965
augmentation part 200.1917141 magnetization -0.0399397
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.359724 electrons x Angstroem
Tr[quadrupol] -14399.797588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003786 eV
added-field ion interaction -16.968497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11636E-01 rms(broyden)= 0.11636E-01
rms(prec ) = 0.12941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
9.4070 5.9863 5.2387 2.4928 1.8676 1.8676 1.6146 1.2153 1.2153 1.0797
1.0797 0.9805 0.8698 0.8698 0.6577 0.6266 0.5726 0.5726 0.0187 0.0580
0.5124 0.5124 0.4878 0.4326 0.4326 0.3821 0.3484 0.3484 0.1676 0.1748
0.1833 0.1833 0.2049 0.2049 0.3535 0.3334 0.3254 0.2974 0.2817 0.2737
0.2617 0.2524 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.67998810
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402769.09261854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55667911
PAW double counting = 61787.44088091 -60166.15978282
entropy T*S EENTRO = 0.00039831
eigenvalues EBANDS = -2456.80221616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13639304 eV
energy without entropy = -417.13679135 energy(sigma->0) = -417.13652581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5404
total energy-change (2. order) :-0.3390550E-04 (-0.4407038E-06)
number of electron 674.0000009 magnetization -0.0438929
augmentation part 200.1914893 magnetization -0.0370338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.361054 electrons x Angstroem
Tr[quadrupol] -14399.751377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003814 eV
added-field ion interaction -18.108500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11278E-01 rms(broyden)= 0.11278E-01
rms(prec ) = 0.12480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
10.5140 5.9798 5.3032 2.9413 2.2461 1.8884 1.6268 1.2277 1.2277 1.0962
1.0962 0.9678 0.8687 0.8687 0.7520 0.0214 0.0439 0.6400 0.6400 0.6402
0.5705 0.5705 0.4650 0.4372 0.4372 0.4041 0.3814 0.3382 0.3382 0.3539
0.1676 0.1772 0.1822 0.1866 0.1953 0.1953 0.3244 0.3050 0.2996 0.2807
0.2737 0.2517 0.2617 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53995679
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402769.30702719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55608095
PAW double counting = 61787.43062742 -60166.14967940
entropy T*S EENTRO = 0.00039491
eigenvalues EBANDS = -2455.44705848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13642695 eV
energy without entropy = -417.13682185 energy(sigma->0) = -417.13655858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5730
total energy-change (2. order) :-0.6752329E-05 (-0.5194383E-06)
number of electron 674.0000009 magnetization -0.0438929
augmentation part 200.1914893 magnetization -0.0370338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.362839 electrons x Angstroem
Tr[quadrupol] -14399.767525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003851 eV
added-field ion interaction -18.198017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45040214
Ewald energy TEWEN = 352794.28964474
-Hartree energ DENC = -402769.69741823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55566826
PAW double counting = 61787.39809921 -60166.11722481
entropy T*S EENTRO = 0.00039418
eigenvalues EBANDS = -2454.96663249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13643370 eV
energy without entropy = -417.13682788 energy(sigma->0) = -417.13656509
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7133 2 -73.6991 3 -73.7121 4 -73.7053 5 -73.7167
6 -73.7123 7 -73.7147 8 -73.7122 9 -73.7089 10 -73.7035
11 -73.7081 12 -73.6980 13 -73.7060 14 -73.6893 15 -73.7150
16 -73.7109 17 -74.2220 18 -74.2382 19 -74.2285 20 -74.2227
21 -74.2132 22 -74.2286 23 -74.2292 24 -74.2442 25 -74.2322
26 -74.2253 27 -74.2198 28 -74.2207 29 -74.2294 30 -74.2265
31 -74.2189 32 -74.2441 33 -74.2832 34 -74.2160 35 -74.2530
36 -74.2293 37 -74.2049 38 -74.2114 39 -74.2201 40 -74.2111
41 -74.2360 42 -74.2244 43 -74.2329 44 -74.2302 45 -74.2175
46 -74.2271 47 -74.2386 48 -74.2134 49 -73.9115 50 -73.6621
51 -73.7343 52 -73.6822 53 -73.7389 54 -73.7052 55 -73.7306
56 -73.7220 57 -73.6981 58 -73.7171 59 -73.7109 60 -73.7119
61 -73.7409 62 -73.7295 63 -73.7144 64 -73.7143 65 -40.7258
66 -40.5203 67 -39.6487 68 -39.8405 69 -77.3780 70 -76.0966
71 -77.2593 72 -77.1311 73 -95.2628
E-fermi : -0.0574 XC(G=0): -5.1396 alpha+bet : -5.4108
Fermi energy: -0.0574011778
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8894 1.00000
2 -21.8698 1.00000
3 -21.5681 1.00000
4 -20.6343 1.00000
5 -10.9670 1.00000
6 -9.6752 1.00000
7 -9.6195 1.00000
8 -8.5025 1.00000
9 -8.3004 1.00000
10 -7.8360 1.00000
11 -7.8315 1.00000
12 -7.8260 1.00000
13 -7.8206 1.00000
14 -7.8178 1.00000
15 -7.8135 1.00000
16 -7.4508 1.00000
17 -7.2394 1.00000
18 -7.1914 1.00000
19 -7.1385 1.00000
20 -7.1147 1.00000
21 -6.9046 1.00000
22 -6.8957 1.00000
23 -6.8920 1.00000
24 -6.7864 1.00000
25 -6.7525 1.00000
26 -6.7513 1.00000
27 -6.7481 1.00000
28 -6.7408 1.00000
29 -6.7313 1.00000
30 -6.7291 1.00000
31 -6.7257 1.00000
32 -6.7201 1.00000
33 -6.5318 1.00000
34 -6.2896 1.00000
35 -6.2873 1.00000
36 -6.2789 1.00000
37 -6.0082 1.00000
38 -5.9949 1.00000
39 -5.9936 1.00000
40 -5.9889 1.00000
41 -5.9833 1.00000
42 -5.9821 1.00000
43 -5.9811 1.00000
44 -5.9762 1.00000
45 -5.9726 1.00000
46 -5.9719 1.00000
47 -5.9707 1.00000
48 -5.9689 1.00000
49 -5.9673 1.00000
50 -5.9657 1.00000
51 -5.9601 1.00000
52 -5.8903 1.00000
53 -5.8782 1.00000
54 -5.8751 1.00000
55 -5.8242 1.00000
56 -5.8206 1.00000
57 -5.8182 1.00000
58 -5.8161 1.00000
59 -5.8130 1.00000
60 -5.8106 1.00000
61 -5.6483 1.00000
62 -5.6277 1.00000
63 -5.6267 1.00000
64 -5.6227 1.00000
65 -5.6176 1.00000
66 -5.6137 1.00000
67 -5.5072 1.00000
68 -5.5012 1.00000
69 -5.4979 1.00000
70 -5.4942 1.00000
71 -5.4924 1.00000
72 -5.4882 1.00000
73 -5.1847 1.00000
74 -5.1554 1.00000
75 -5.1496 1.00000
76 -5.1482 1.00000
77 -5.1471 1.00000
78 -5.1443 1.00000
79 -5.0990 1.00000
80 -5.0536 1.00000
81 -5.0531 1.00000
82 -5.0412 1.00000
83 -5.0007 1.00000
84 -4.9876 1.00000
85 -4.9847 1.00000
86 -4.9802 1.00000
87 -4.9747 1.00000
88 -4.9529 1.00000
89 -4.9477 1.00000
90 -4.9440 1.00000
91 -4.9426 1.00000
92 -4.9387 1.00000
93 -4.9345 1.00000
94 -4.8414 1.00000
95 -4.7381 1.00000
96 -4.5660 1.00000
97 -4.5464 1.00000
98 -4.5392 1.00000
99 -4.5289 1.00000
100 -4.5218 1.00000
101 -4.5139 1.00000
102 -4.5045 1.00000
103 -4.4890 1.00000
104 -4.4856 1.00000
105 -4.4832 1.00000
106 -4.4775 1.00000
107 -4.4766 1.00000
108 -4.4726 1.00000
109 -4.4691 1.00000
110 -4.4672 1.00000
111 -4.4649 1.00000
112 -4.4613 1.00000
113 -4.4538 1.00000
114 -4.3982 1.00000
115 -4.3457 1.00000
116 -4.3422 1.00000
117 -4.3392 1.00000
118 -4.3344 1.00000
119 -4.3285 1.00000
120 -4.3162 1.00000
121 -4.0976 1.00000
122 -4.0662 1.00000
123 -4.0574 1.00000
124 -4.0488 1.00000
125 -4.0414 1.00000
126 -4.0369 1.00000
127 -4.0298 1.00000
128 -4.0266 1.00000
129 -4.0069 1.00000
130 -3.9620 1.00000
131 -3.9613 1.00000
132 -3.9543 1.00000
133 -3.9380 1.00000
134 -3.9160 1.00000
135 -3.9032 1.00000
136 -3.8929 1.00000
137 -3.8924 1.00000
138 -3.8859 1.00000
139 -3.8776 1.00000
140 -3.8745 1.00000
141 -3.7676 1.00000
142 -3.7532 1.00000
143 -3.7496 1.00000
144 -3.7457 1.00000
145 -3.7401 1.00000
146 -3.7281 1.00000
147 -3.7266 1.00000
148 -3.7222 1.00000
149 -3.7118 1.00000
150 -3.6166 1.00000
151 -3.6146 1.00000
152 -3.5316 1.00000
153 -3.5187 1.00000
154 -3.5168 1.00000
155 -3.5113 1.00000
156 -3.5049 1.00000
157 -3.4913 1.00000
158 -3.4549 1.00000
159 -3.4281 1.00000
160 -3.4253 1.00000
161 -3.4205 1.00000
162 -3.2677 1.00000
163 -3.2666 1.00000
164 -3.2588 1.00000
165 -3.2578 1.00000
166 -3.2527 1.00000
167 -3.2401 1.00000
168 -3.1671 1.00000
169 -3.1593 1.00000
170 -3.1571 1.00000
171 -3.1501 1.00000
172 -3.1452 1.00000
173 -3.1403 1.00000
174 -3.1361 1.00000
175 -3.1065 1.00000
176 -3.1038 1.00000
177 -3.0932 1.00000
178 -3.0896 1.00000
179 -3.0727 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71594
E6 (eV) : -19.9413
E8 (eV) : -17.7747
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388489.70438387732.40597************ -412.23387 -54.09333 55.48516
Hartree398780.86571398170.36048************ -253.95749 -33.70307 90.02074
E(xc) -2990.62583 -2991.08157 -3010.42153 -0.57891 -0.06509 -0.14544
Local ************************805382.78886 643.76252 90.48414 -142.64200
n-local 307.17465 307.59627 244.54751 -0.81627 -0.64666 -1.06991
augment 3336.15523 3336.05042 3451.78446 0.89900 -0.32199 -0.57513
Kinetic 9846.46023 9851.96579 10186.94552 23.17532 -3.54082 -2.30459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68936 -39.63178 -26.67414 0.02364 0.01307 -0.02315
-------------------------------------------------------------------------------------
Total -66.03188 -65.90309 3.84131 0.27394 -1.87375 -1.25431
in kB -34.20828 -34.14156 1.99002 0.14192 -0.97071 -0.64980
external pressure = -22.12 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00727 6.36866 0.02009 0.006485 0.002812 -0.015323
9.62289 8.76880 0.01221 0.005399 -0.005800 -0.000933
8.23922 6.36973 0.02079 -0.004280 -0.006139 -0.037334
6.85050 8.76974 0.01915 -0.001659 0.001930 -0.023244
12.39436 3.96673 0.02265 0.001513 -0.001805 -0.013373
11.01106 1.56549 0.02906 -0.001607 -0.002680 -0.023585
9.62436 3.96733 0.02182 -0.000001 -0.007654 -0.027369
2.69704 1.56905 0.02460 -0.003267 -0.002698 0.002214
15.16499 8.76881 0.02207 -0.003614 -0.003184 -0.021965
13.77675 6.36837 0.01678 0.003048 0.000209 -0.016430
12.39339 8.76713 0.01864 0.000706 -0.003130 -0.007347
5.46440 6.36953 0.01563 -0.008247 -0.006675 -0.037555
8.23705 1.56362 0.02493 -0.004523 -0.007216 -0.018554
6.85230 3.96532 0.01701 -0.003803 -0.003275 -0.016624
5.46350 1.56561 0.02747 0.011986 0.001313 0.004959
4.07832 3.96484 0.02410 0.003515 0.001265 -0.011450
12.39348 7.16440 2.31550 0.011114 0.002006 -0.000993
11.01026 4.76394 2.31598 0.027418 -0.007820 -0.037196
9.62644 7.16655 2.31491 0.000878 0.006088 -0.034650
13.78149 4.76328 2.31473 0.008715 0.006691 -0.018861
11.01063 9.56424 2.31779 0.005517 -0.000672 0.001919
4.09121 2.36873 2.33638 0.001431 0.009007 -0.012197
8.24288 9.56921 2.31093 0.001750 0.028814 -0.024579
12.40571 2.36560 2.32366 0.015216 0.009490 -0.001590
8.24106 4.76065 2.30887 -0.006388 0.011271 -0.046505
6.85231 7.16589 2.30356 -0.007488 0.006144 -0.039868
5.46874 4.76193 2.30641 -0.005496 0.004374 -0.014625
15.16433 7.16371 2.30711 0.001792 0.000391 -0.018446
9.62499 2.36266 2.31670 0.005875 -0.005713 -0.023325
13.77844 9.56644 2.32118 0.003496 -0.007203 -0.009374
6.85223 2.36465 2.32123 -0.005253 0.006117 -0.006052
16.55371 9.56821 2.31950 0.006108 -0.001876 -0.011094
5.47571 3.16645 4.59155 -0.000817 0.015432 0.035066
4.07736 5.56187 4.55110 0.002457 0.008236 0.034681
2.70141 3.16147 4.58960 0.032132 0.016927 0.038549
12.39122 5.55733 4.57029 0.025468 0.000133 0.012782
6.84897 0.76110 4.58458 0.010932 0.001882 0.006056
11.01029 7.96254 4.57703 0.000175 0.010925 0.017714
4.08141 0.76203 4.58166 0.016362 0.032622 0.022228
13.78269 7.97004 4.56815 0.003950 0.001378 0.014388
9.63269 5.55740 4.56401 0.005643 0.034271 -0.037478
8.24938 3.15169 4.56311 -0.004865 0.025857 -0.044245
6.86113 5.57001 4.53813 0.014614 0.010567 -0.004024
11.02227 3.14920 4.56832 0.018686 -0.002088 -0.014691
8.23722 7.98361 4.55245 0.002909 0.010874 -0.010366
1.31472 0.76647 4.58276 -0.001825 0.021456 0.002060
5.46632 7.97968 4.55617 0.011666 -0.009177 -0.002869
9.62826 0.76279 4.58148 -0.006729 0.006686 0.004473
6.84398 3.96106 6.80880 0.035240 -0.010993 0.077777
5.45725 1.54142 6.89207 0.027528 0.055387 -0.019013
4.04976 3.97328 6.87691 0.059229 0.043118 0.050092
8.24096 1.54786 6.87929 0.005148 0.035869 -0.033258
5.47105 6.39605 6.79599 0.015261 -0.008072 0.007975
15.16562 8.76526 6.88617 -0.001467 0.019660 -0.036131
13.76363 6.37639 6.84494 0.047119 -0.002854 0.006819
12.39290 8.76013 6.88619 0.025256 0.028746 -0.016963
2.69228 1.55566 6.89312 0.007990 0.020490 -0.008752
12.39185 3.95918 6.88653 0.013989 0.012079 -0.040979
11.01384 1.55437 6.88987 -0.009232 0.021882 -0.024439
9.66093 3.95391 6.83744 -0.001894 0.039162 -0.073900
9.63033 8.77154 6.88531 -0.010648 -0.003352 -0.040575
8.27425 6.40875 6.80878 -0.024514 -0.030166 -0.001895
6.85644 8.77386 6.88240 0.016973 -0.005111 -0.057261
11.01738 6.36305 6.88649 -0.016804 0.021909 -0.056800
8.19355 3.80564 9.25585 -0.118045 0.151996 -0.246425
8.02615 5.31466 8.91822 -0.126008 0.044756 -0.124182
5.55195 4.74270 9.41469 -0.040961 0.036828 -0.003922
4.63695 5.98224 9.36212 -0.118769 0.040001 -0.046823
7.50268 4.48451 9.06424 -0.170813 -0.385620 0.078448
4.60671 5.00525 9.37202 0.025421 -0.234982 0.162648
8.77875 3.88214 11.23442 0.425222 0.377125 0.139108
6.59649 5.13224 11.72796 0.801827 -0.221144 -0.019738
7.42694 3.93466 11.74606 -1.064146 -0.257080 0.815216
-----------------------------------------------------------------------------------
total drift: -0.000916 0.004227 -0.007391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8523700305 eV
energy without entropy= -454.8527642140 energy(sigma->0) = -454.85250142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.272 7.199 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.199 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.188 7.832
34 0.366 0.273 7.200 7.840
35 0.366 0.275 7.193 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.199 7.837
40 0.365 0.272 7.200 7.837
41 0.367 0.274 7.199 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.200 7.838
49 0.360 0.228 7.201 7.789
50 0.374 0.211 7.210 7.795
51 0.360 0.211 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.375 0.218 7.218 7.812
54 0.375 0.215 7.203 7.794
55 0.377 0.217 7.207 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.218 7.812
61 0.377 0.218 7.199 7.795
62 0.383 0.222 7.220 7.825
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.152 0.631 0.352 2.135
66 1.148 0.636 0.346 2.129
67 1.169 0.651 0.349 2.169
68 1.177 0.632 0.351 2.160
69 0.148 0.640 0.000 0.788
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.779
72 0.156 0.619 0.000 0.775
73 0.522 0.693 0.112 1.327
--------------------------------------------------
tot 29.47 21.41 462.40 513.28
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 9729.812
User time (sec): 7848.757
System time (sec): 1881.054
Elapsed time (sec): 9736.733
Maximum memory used (kb): 216324.
Average memory used (kb): N/A
Minor page faults: 470762
Major page faults: 8
Voluntary context switches: 4440